CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-312.214243
Energy at 298.15K	-312.229562
HF Energy	-312.214243
Nuclear repulsion energy	313.663423

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	3002	50.71
2	A₁	2984	2938	67.10
3	A₁	2975	2929	14.48
4	A₁	2892	2847	110.37
5	A₁	1497	1474	2.97
6	A₁	1478	1455	4.82
7	A₁	1464	1442	0.02
8	A₁	1417	1396	0.66
9	A₁	1381	1360	2.03
10	A₁	1314	1294	1.52
11	A₁	1145	1127	1.60
12	A₁	1033	1017	6.19
13	A₁	965	951	19.75
14	A₁	907	893	5.68
15	A₁	428	421	0.55
16	A₁	311	307	0.40
17	A₁	98	97	0.19
18	A₂	3041	2994	0.00
19	A₂	3014	2968	0.00
20	A₂	2909	2865	0.00
21	A₂	1471	1449	0.00
22	A₂	1293	1273	0.00
23	A₂	1243	1224	0.00
24	A₂	1150	1132	0.00
25	A₂	883	869	0.00
26	A₂	750	738	0.00
27	A₂	221	217	0.00
28	A₂	132	130	0.00
29	A₂	64	63	0.00
30	B₁	3041	2995	138.38
31	B₁	3014	2968	6.20
32	B₁	2905	2861	116.79
33	B₁	1471	1449	12.58
34	B₁	1296	1276	0.73
35	B₁	1249	1230	2.32
36	B₁	1170	1153	4.12
37	B₁	895	881	2.45
38	B₁	752	741	2.82
39	B₁	224	221	0.39
40	B₁	149	147	4.62
41	B₁	50	49	0.22
42	B₂	3049	3002	27.84
43	B₂	2983	2938	5.13
44	B₂	2974	2929	46.91
45	B₂	2879	2835	18.36
46	B₂	1485	1462	6.34
47	B₂	1473	1450	0.01
48	B₂	1462	1440	2.85
49	B₂	1384	1363	8.11
50	B₂	1368	1347	18.24
51	B₂	1301	1281	11.75
52	B₂	1101	1084	4.44
53	B₂	1093	1076	265.03
54	B₂	1021	1005	0.27
55	B₂	880	866	1.06
56	B₂	506	498	4.48
57	B₂	248	244	0.53

Unscaled Zero Point Vibrational Energy (zpe) 41463.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 40829.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.44904	0.02635	0.02560

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.408
C2	0.000	1.184	-0.379
C3	0.000	-1.184	-0.379
C4	0.000	2.399	0.536
C5	0.000	-2.399	0.536
C6	0.000	3.711	-0.252
C7	0.000	-3.711	-0.252
H8	0.889	1.200	-1.036
H9	-0.889	1.200	-1.036
H10	-0.889	-1.200	-1.036
H11	0.889	-1.200	-1.036
H12	0.880	2.348	1.188
H13	-0.880	2.348	1.188
H14	-0.880	-2.348	1.188
H15	0.880	-2.348	1.188
H16	0.000	4.574	0.422
H17	-0.885	3.790	-0.894
H18	0.885	3.790	-0.894
H19	0.000	-4.574	0.422
H20	0.885	-3.790	-0.894
H21	-0.885	-3.790	-0.894

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4224	1.4224	2.4023	2.4023	3.7693	3.7693	2.0773	2.0773	2.0773	2.0773	2.6256	2.6256	2.6256	2.6256	4.5737	4.1038	4.1038	4.5737	4.1038	4.1038
C2	1.4224		2.3686	1.5209	3.6983	2.5300	4.8971	1.1048	1.1048	2.6277	2.6277	2.1411	2.1411	3.9631	3.9631	3.4828	2.7993	2.7993	5.8134	5.0783	5.0783
C3	1.4224	2.3686		3.6983	1.5209	4.8971	2.5300	2.6277	2.6277	1.1048	1.1048	3.9631	3.9631	2.1411	2.1411	5.8134	5.0783	5.0783	3.4828	2.7993	2.7993
C4	2.4023	1.5209	3.6983		4.7978	1.5304	6.1606	2.1674	2.1674	4.0263	4.0263	1.0963	1.0963	4.8714	4.8714	2.1777	2.1820	2.1820	6.9735	6.4130	6.4130
C5	2.4023	3.6983	1.5209	4.7978		6.1606	1.5304	4.0263	4.0263	2.1674	2.1674	4.8714	4.8714	1.0963	1.0963	6.9735	6.4130	6.4130	2.1777	2.1820	2.1820
C6	3.7693	2.5300	4.8971	1.5304	6.1606		7.4222	2.7768	2.7768	5.0520	5.0520	2.1691	2.1691	6.2894	6.2894	1.0942	1.0960	1.0960	8.3121	7.5802	7.5802
C7	3.7693	4.8971	2.5300	6.1606	1.5304	7.4222		5.0520	5.0520	2.7768	2.7768	6.2894	6.2894	2.1691	2.1691	8.3121	7.5802	7.5802	1.0942	1.0960	1.0960
H8	2.0773	1.1048	2.6277	2.1674	4.0263	2.7768	5.0520		1.7771	2.9861	2.3998	2.5026	3.0643	4.5452	4.1871	3.7811	3.1420	2.5938	6.0206	4.9917	5.2973
H9	2.0773	1.1048	2.6277	2.1674	4.0263	2.7768	5.0520	1.7771		2.3998	2.9861	3.0643	2.5026	4.1871	4.5452	3.7811	2.5938	3.1420	6.0206	5.2973	4.9917
H10	2.0773	2.6277	1.1048	4.0263	2.1674	5.0520	2.7768	2.9861	2.3998		1.7771	4.5452	4.1871	2.5026	3.0643	6.0206	4.9917	5.2973	3.7811	3.1420	2.5938
H11	2.0773	2.6277	1.1048	4.0263	2.1674	5.0520	2.7768	2.3998	2.9861	1.7771		4.1871	4.5452	3.0643	2.5026	6.0206	5.2973	4.9917	3.7811	2.5938	3.1420
H12	2.6256	2.1411	3.9631	1.0963	4.8714	2.1691	6.2894	2.5026	3.0643	4.5452	4.1871		1.7596	5.0145	4.6956	2.5131	3.0865	2.5323	7.0191	6.4810	6.7169
H13	2.6256	2.1411	3.9631	1.0963	4.8714	2.1691	6.2894	3.0643	2.5026	4.1871	4.5452	1.7596		4.6956	5.0145	2.5131	2.5323	3.0865	7.0191	6.7169	6.4810
H14	2.6256	3.9631	2.1411	4.8714	1.0963	6.2894	2.1691	4.5452	4.1871	2.5026	3.0643	5.0145	4.6956		1.7596	7.0191	6.4810	6.7169	2.5131	3.0865	2.5323
H15	2.6256	3.9631	2.1411	4.8714	1.0963	6.2894	2.1691	4.1871	4.5452	3.0643	2.5026	4.6956	5.0145	1.7596		7.0191	6.7169	6.4810	2.5131	2.5323	3.0865
H16	4.5737	3.4828	5.8134	2.1777	6.9735	1.0942	8.3121	3.7811	3.7811	6.0206	6.0206	2.5131	2.5131	7.0191	7.0191		1.7685	1.7685	9.1473	8.5124	8.5124
H17	4.1038	2.7993	5.0783	2.1820	6.4130	1.0960	7.5802	3.1420	2.5938	4.9917	5.2973	3.0865	2.5323	6.4810	6.7169	1.7685		1.7694	8.5124	7.7834	7.5796
H18	4.1038	2.7993	5.0783	2.1820	6.4130	1.0960	7.5802	2.5938	3.1420	5.2973	4.9917	2.5323	3.0865	6.7169	6.4810	1.7685	1.7694		8.5124	7.5796	7.7834
H19	4.5737	5.8134	3.4828	6.9735	2.1777	8.3121	1.0942	6.0206	6.0206	3.7811	3.7811	7.0191	7.0191	2.5131	2.5131	9.1473	8.5124	8.5124		1.7685	1.7685
H20	4.1038	5.0783	2.7993	6.4130	2.1820	7.5802	1.0960	4.9917	5.2973	3.1420	2.5938	6.4810	6.7169	3.0865	2.5323	8.5124	7.7834	7.5796	1.7685		1.7694
H21	4.1038	5.0783	2.7993	6.4130	2.1820	7.5802	1.0960	5.2973	4.9917	2.5938	3.1420	6.7169	6.4810	2.5323	3.0865	8.5124	7.5796	7.7834	1.7685	1.7694

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.368	O1	C2	H8	109.928
O1	C2	H9	109.928	O1	C3	C5	109.368
O1	C3	H10	109.928	O1	C3	H11	109.928
C2	O1	C3	112.736	C2	C4	C6	112.031
C2	C4	H12	108.707	C2	C4	H13	108.707
C3	C5	C7	112.031	C3	C5	H14	108.707
C3	C5	H15	108.707	C4	C2	H8	110.262
C4	C2	H9	110.262	C4	C6	H16	111.056
C4	C6	H17	111.287	C4	C6	H18	111.287
C5	C3	H10	110.262	C5	C3	H11	110.262
C5	C7	H19	111.056	C5	C7	H20	111.287
C5	C7	H21	111.287	C6	C4	H12	110.244
C6	C4	H13	110.244	C7	C5	H14	110.244
C7	C5	H15	110.244	H8	C2	H9	107.070
H10	C3	H11	107.070	H12	C4	H13	106.745
H14	C5	H15	106.745	H16	C6	H17	107.694
H16	C6	H18	107.694	H17	C6	H18	107.647
H19	C7	H20	107.694	H19	C7	H21	107.694
H20	C7	H21	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.499
2	C	0.014
3	C	0.014
4	C	-0.073
5	C	-0.073
6	C	-0.547
7	C	-0.547
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.114
17	H	0.147
18	H	0.147
19	H	0.114
20	H	0.147
21	H	0.147

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.845	0.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.381	0.000	0.000
y	0.000	-44.435	0.000
z	0.000	0.000	-48.065

Traceless
	x	y	z
x	-0.131	0.000	0.000
y	0.000	2.789	0.000
z	0.000	0.000	-2.657

Polar
3z²-r²	-5.315
x²-y²	-1.947
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.999	0.000	0.000
y	0.000	16.200	0.000
z	0.000	0.000	11.845

<r²> (average value of r²) Å²

<r²>	437.305
(<r²>)^1/2	20.912

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-312.214550
Energy at 298.15K	-312.230010
HF Energy	-312.214550
Nuclear repulsion energy	323.448191

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3015	12.76
2	A	3041	2994	64.75
3	A	3008	2962	12.86
4	A	2978	2932	8.09
5	A	2976	2930	6.35
6	A	2916	2871	15.87
7	A	2892	2847	112.53
8	A	1491	1468	3.78
9	A	1479	1456	3.68
10	A	1466	1444	4.28
11	A	1449	1426	0.46
12	A	1412	1391	4.90
13	A	1377	1356	0.51
14	A	1349	1329	1.08
15	A	1288	1268	2.55
16	A	1240	1221	0.02
17	A	1151	1133	4.95
18	A	1116	1099	6.95
19	A	1053	1037	7.10
20	A	928	914	7.45
21	A	902	888	9.07
22	A	878	865	0.70
23	A	736	725	0.38
24	A	472	464	0.07
25	A	325	320	0.22
26	A	259	255	0.51
27	A	155	153	0.06
28	A	105	103	0.06
29	A	19	19	0.00
30	B	3062	3015	53.76
31	B	3041	2994	37.28
32	B	3008	2962	33.26
33	B	2978	2932	68.55
34	B	2976	2930	69.68
35	B	2911	2867	114.69
36	B	2880	2836	21.55
37	B	1478	1456	6.86
38	B	1476	1453	2.36
39	B	1464	1442	9.60
40	B	1449	1426	3.73
41	B	1381	1360	10.95
42	B	1357	1336	18.78
43	B	1345	1325	20.11
44	B	1279	1260	1.81
45	B	1249	1230	5.39
46	B	1152	1135	2.99
47	B	1107	1090	120.15
48	B	1077	1060	76.46
49	B	999	984	54.74
50	B	917	903	0.84
51	B	855	842	0.23
52	B	771	759	1.41
53	B	489	482	1.24
54	B	320	315	0.53
55	B	210	207	1.53
56	B	154	152	3.38
57	B	64	63	1.36

Unscaled Zero Point Vibrational Energy (zpe) 41484.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 40849.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.18088	0.03628	0.03457

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.099
C2	0.010	1.186	0.886
C3	-0.010	-1.186	0.886
C4	0.000	2.400	-0.030
C5	0.000	-2.400	-0.030
C6	-1.270	2.514	-0.876
C7	1.270	-2.514	-0.876
H8	-0.873	1.199	1.550
H9	0.906	1.197	1.531
H10	0.873	-1.199	1.550
H11	-0.906	-1.197	1.531
H12	0.883	2.355	-0.680
H13	0.116	3.293	0.598
H14	-0.883	-2.355	-0.680
H15	-0.116	-3.293	0.598
H16	-1.243	3.407	-1.510
H17	-1.387	1.640	-1.523
H18	-2.160	2.582	-0.239
H19	1.243	-3.407	-1.510
H20	1.387	-1.640	-1.523
H21	2.160	-2.582	-0.239

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4230	1.4230	2.4035	2.4035	2.9810	2.9810	2.0749	2.0743	2.0749	2.0743	2.6329	3.3321	2.6329	3.3321	3.9675	2.6919	3.3828	3.9675	2.6919	3.3828
C2	1.4230		2.3712	1.5216	3.7009	2.5518	4.2874	1.1052	1.1037	2.6217	2.6327	2.1405	2.1293	3.9732	4.4892	3.4995	2.8220	2.8149	5.3245	3.9605	4.4807
C3	1.4230	2.3712		3.7009	1.5216	4.2874	2.5518	2.6217	2.6327	1.1052	1.1037	3.9732	4.4892	2.1405	2.1293	5.3245	3.9605	4.4807	3.4995	2.8220	2.8149
C4	2.4035	1.5216	3.7009		4.8001	1.5303	5.1457	2.1683	2.1695	4.0269	4.0244	1.0969	1.0976	4.8797	5.7283	2.1790	2.1745	2.1773	6.1199	4.5251	5.4336
C5	2.4035	3.7009	1.5216	4.8001		5.1457	1.5303	4.0269	4.0244	2.1683	2.1695	4.8797	5.7283	1.0969	1.0976	6.1199	4.5251	5.4336	2.1790	2.1745	2.1773
C6	2.9810	2.5518	4.2874	1.5303	5.1457		5.6337	2.7877	3.5023	4.9266	4.4382	2.1678	2.1679	4.8885	6.1011	1.0948	1.0933	1.0964	6.4635	4.9740	6.1756
C7	2.9810	4.2874	2.5518	5.1457	1.5303	5.6337		4.9266	4.4382	2.7877	3.5023	4.8885	6.1011	2.1678	2.1679	6.4635	4.9740	6.1756	1.0948	1.0933	1.0964
H8	2.0749	1.1052	2.6217	2.1683	4.0269	2.7877	4.9266		1.7798	2.9675	2.3965	3.0645	2.5032	4.1958	4.6538	3.7907	3.1463	2.6006	5.9210	4.7556	5.1667
H9	2.0743	1.1037	2.6327	2.1695	4.0244	3.5023	4.4382	1.7798		2.3965	3.0023	2.4959	2.4265	4.5500	4.6978	4.3301	3.8447	3.8012	5.5273	4.1959	4.3564
H10	2.0749	2.6217	1.1052	4.0269	2.1683	4.9266	2.7877	2.9675	2.3965		1.7798	4.1958	4.6538	3.0645	2.5032	5.9210	4.7556	5.1667	3.7907	3.1463	2.6006
H11	2.0743	2.6327	1.1037	4.0244	2.1695	4.4382	3.5023	2.3965	3.0023	1.7798		4.5500	4.6978	2.4959	2.4265	5.5273	4.1959	4.3564	4.3301	3.8447	3.8012
H12	2.6329	2.1405	3.9732	1.0969	4.8797	2.1678	4.8885	3.0645	2.4959	4.1958	4.5500		1.7607	5.0299	5.8757	2.5131	2.5247	3.0827	5.8323	4.1143	5.1181
H13	3.3321	2.1293	4.4892	1.0976	5.7283	2.1679	6.1011	2.5032	2.4265	4.6538	4.6978	1.7607		5.8757	6.5892	2.5104	3.0799	2.5265	7.1129	5.5179	6.2756
H14	2.6329	3.9732	2.1405	4.8797	1.0969	4.8885	2.1678	4.1958	4.5500	3.0645	2.4959	5.0299	5.8757		1.7607	5.8323	4.1143	5.1181	2.5131	2.5247	3.0827
H15	3.3321	4.4892	2.1293	5.7283	1.0976	6.1011	2.1679	4.6538	4.6978	2.5032	2.4265	5.8757	6.5892	1.7607		7.1129	5.5179	6.2756	2.5104	3.0799	2.5265
H16	3.9675	3.4995	5.3245	2.1790	6.1199	1.0948	6.4635	3.7907	4.3301	5.9210	5.5273	2.5131	2.5104	5.8323	7.1129		1.7722	1.7708	7.2532	5.6916	7.0041
H17	2.6919	2.8220	3.9605	2.1745	4.5251	1.0933	4.9740	3.1463	3.8447	4.7556	4.1959	2.5247	3.0799	4.1143	5.5179	1.7722		1.7696	5.6916	4.2967	5.6617
H18	3.3828	2.8149	4.4807	2.1773	5.4336	1.0964	6.1756	2.6006	3.8012	5.1667	4.3564	3.0827	2.5265	5.1181	6.2756	1.7708	1.7696		7.0041	5.6617	6.7317
H19	3.9675	5.3245	3.4995	6.1199	2.1790	6.4635	1.0948	5.9210	5.5273	3.7907	4.3301	5.8323	7.1129	2.5131	2.5104	7.2532	5.6916	7.0041		1.7722	1.7708
H20	2.6919	3.9605	2.8220	4.5251	2.1745	4.9740	1.0933	4.7556	4.1959	3.1463	3.8447	4.1143	5.5179	2.5247	3.0799	5.6916	4.2967	5.6617	1.7722		1.7696
H21	3.3828	4.4807	2.8149	5.4336	2.1773	6.1756	1.0964	5.1667	4.3564	2.6006	3.8012	5.1181	6.2756	3.0827	2.5265	7.0041	5.6617	6.7317	1.7708	1.7696

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.374	O1	C2	H8	109.669
O1	C2	H9	109.715	O1	C3	C5	109.374
O1	C3	H10	109.669	O1	C3	H11	109.715
C2	O1	C3	112.849	C2	C4	C6	113.463
C2	C4	H12	108.567	C2	C4	H13	107.667
C3	C5	C7	113.463	C3	C5	H14	108.567
C3	C5	H15	107.667	C4	C2	H8	110.254
C4	C2	H9	110.443	C4	C6	H16	111.120
C4	C6	H17	110.860	C4	C6	H18	110.891
C5	C3	H10	110.254	C5	C3	H11	110.443
C5	C7	H19	111.120	C5	C7	H20	110.860
C5	C7	H21	110.891	C6	C4	H12	110.109
C6	C4	H13	110.076	C7	C5	H14	110.109
C7	C5	H15	110.076	H8	C2	H9	107.361
H10	C3	H11	107.361	H12	C4	H13	106.704
H14	C5	H15	106.704	H16	C6	H17	108.179
H16	C6	H18	107.824	H17	C6	H18	107.832
H19	C7	H20	108.179	H19	C7	H21	107.824
H20	C7	H21	107.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.248
2	C	-0.019
3	C	-0.019
4	C	-0.068
5	C	-0.068
6	C	-0.538
7	C	-0.538
8	H	0.169
9	H	0.105
10	H	0.169
11	H	0.105
12	H	0.001
13	H	0.061
14	H	0.001
15	H	0.061
16	H	0.075
17	H	0.215
18	H	0.123
19	H	0.075
20	H	0.215
21	H	0.123

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.897	0.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.536	0.413	0.000
y	0.413	-44.466	0.000
z	0.000	0.000	-46.708

Traceless
	x	y	z
x	-1.949	0.413	0.000
y	0.413	2.655	0.000
z	0.000	0.000	-0.707

Polar
3z²-r²	-1.413
x²-y²	-3.069
xy	0.413
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.962	-0.642	0.000
y	-0.642	14.455	0.000
z	0.000	0.000	12.187

<r²> (average value of r²) Å²

<r²>	350.714
(<r²>)^1/2	18.727

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)