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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-312.421876
Energy at 298.15K	-312.437359
HF Energy	-312.421876
Nuclear repulsion energy	314.456195

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2981	45.89
2	A₁	3036	2922	58.92
3	A₁	3027	2914	11.26
4	A₁	2954	2844	92.82
5	A₁	1533	1476	3.06
6	A₁	1510	1453	6.72
7	A₁	1496	1440	0.00
8	A₁	1453	1399	0.55
9	A₁	1416	1363	2.20
10	A₁	1346	1296	1.64
11	A₁	1171	1127	2.00
12	A₁	1058	1018	6.86
13	A₁	993	956	19.79
14	A₁	925	891	5.79
15	A₁	434	417	0.62
16	A₁	317	305	0.31
17	A₁	104	101	0.16
18	A₂	3089	2973	0.00
19	A₂	3062	2947	0.00
20	A₂	2971	2860	0.00
21	A₂	1501	1445	0.00
22	A₂	1319	1270	0.00
23	A₂	1269	1221	0.00
24	A₂	1178	1134	0.00
25	A₂	901	867	0.00
26	A₂	767	738	0.00
27	A₂	228	220	0.00
28	A₂	138	133	0.00
29	A₂	74	72	0.00
30	B₁	3089	2973	126.49
31	B₁	3062	2947	5.38
32	B₁	2968	2857	100.69
33	B₁	1501	1445	13.78
34	B₁	1321	1272	0.94
35	B₁	1276	1228	3.02
36	B₁	1200	1155	4.42
37	B₁	913	879	2.56
38	B₁	769	740	3.03
39	B₁	230	222	0.29
40	B₁	156	150	5.04
41	B₁	56	54	0.25
42	B₂	3096	2981	23.63
43	B₂	3035	2922	6.52
44	B₂	3027	2913	36.66
45	B₂	2942	2832	15.44
46	B₂	1519	1463	7.54
47	B₂	1506	1450	0.04
48	B₂	1495	1439	2.90
49	B₂	1417	1364	9.55
50	B₂	1404	1352	21.49
51	B₂	1332	1283	11.47
52	B₂	1140	1098	256.53
53	B₂	1125	1083	3.52
54	B₂	1044	1005	0.37
55	B₂	898	864	1.26
56	B₂	514	495	4.64
57	B₂	253	243	0.59

Unscaled Zero Point Vibrational Energy (zpe) 42327.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 40743.9 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 B3LYP/Def2TZVPP

A	B	C
0.45595	0.02642	0.02568

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.381
C2	0.000	1.189	-0.391
C3	0.000	-1.189	-0.391
C4	0.000	2.397	0.533
C5	0.000	-2.397	0.533
C6	0.000	3.722	-0.229
C7	0.000	-3.722	-0.229
H8	0.884	1.208	-1.045
H9	-0.884	1.208	-1.045
H10	-0.884	-1.208	-1.045
H11	0.884	-1.208	-1.045
H12	0.876	2.335	1.183
H13	-0.876	2.335	1.183
H14	-0.876	-2.335	1.183
H15	0.876	-2.335	1.183
H16	0.000	4.571	0.456
H17	-0.881	3.814	-0.867
H18	0.881	3.814	-0.867
H19	0.000	-4.571	0.456
H20	0.881	-3.814	-0.867
H21	-0.881	-3.814	-0.867

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		1.4178	1.4178	2.4015	2.4015	3.7715	3.7715	2.0672	2.0672	2.0672	2.0672	2.6192	2.6192	2.6192	2.6192	4.5712	4.1086	4.1086	4.5712	4.1086	4.1086
C2	1.4178		2.3783	1.5202	3.7029	2.5378	4.9136	1.0998	1.0998	2.6370	2.6370	2.1342	2.1342	3.9573	3.9573	3.4857	2.8094	2.8094	5.8216	5.1023	5.1023
C3	1.4178	2.3783		3.7029	1.5202	4.9136	2.5378	2.6370	2.6370	1.0998	1.0998	3.9573	3.9573	2.1342	2.1342	5.8216	5.1023	5.1023	3.4857	2.8094	2.8094
C4	2.4015	1.5202	3.7029		4.7934	1.5283	6.1657	2.1642	2.1642	4.0325	4.0325	1.0922	1.0922	4.8555	4.8555	2.1752	2.1782	2.1782	6.9677	6.4271	6.4271
C5	2.4015	3.7029	1.5202	4.7934		6.1657	1.5283	4.0325	4.0325	2.1642	2.1642	4.8555	4.8555	1.0922	1.0922	6.9677	6.4271	6.4271	2.1752	2.1782	2.1782
C6	3.7715	2.5378	4.9136	1.5283	6.1657		7.4436	2.7872	2.7872	5.0740	5.0740	2.1640	2.1640	6.2802	6.2802	1.0903	1.0920	1.0920	8.3205	7.6138	7.6138
C7	3.7715	4.9136	2.5378	6.1657	1.5283	7.4436		5.0740	5.0740	2.7872	2.7872	6.2802	6.2802	2.1640	2.1640	8.3205	7.6138	7.6138	1.0903	1.0920	1.0920
H8	2.0672	1.0998	2.6370	2.1642	4.0325	2.7872	5.0740		1.7681	2.9932	2.4152	2.4964	3.0542	4.5394	4.1845	3.7871	3.1529	2.6123	6.0349	5.0246	5.3257
H9	2.0672	1.0998	2.6370	2.1642	4.0325	2.7872	5.0740	1.7681		2.4152	2.9932	3.0542	2.4964	4.1845	4.5394	3.7871	2.6123	3.1529	6.0349	5.3257	5.0246
H10	2.0672	2.6370	1.0998	4.0325	2.1642	5.0740	2.7872	2.9932	2.4152		1.7681	4.5394	4.1845	2.4964	3.0542	6.0349	5.0246	5.3257	3.7871	3.1529	2.6123
H11	2.0672	2.6370	1.0998	4.0325	2.1642	5.0740	2.7872	2.4152	2.9932	1.7681		4.1845	4.5394	3.0542	2.4964	6.0349	5.3257	5.0246	3.7871	2.6123	3.1529
H12	2.6192	2.1342	3.9573	1.0922	4.8555	2.1640	6.2802	2.4964	3.0542	4.5394	4.1845		1.7513	4.9871	4.6696	2.5088	3.0783	2.5276	6.9985	6.4813	6.7152
H13	2.6192	2.1342	3.9573	1.0922	4.8555	2.1640	6.2802	3.0542	2.4964	4.1845	4.5394	1.7513		4.6696	4.9871	2.5088	2.5276	3.0783	6.9985	6.7152	6.4813
H14	2.6192	3.9573	2.1342	4.8555	1.0922	6.2802	2.1640	4.5394	4.1845	2.4964	3.0542	4.9871	4.6696		1.7513	6.9985	6.4813	6.7152	2.5088	3.0783	2.5276
H15	2.6192	3.9573	2.1342	4.8555	1.0922	6.2802	2.1640	4.1845	4.5394	3.0542	2.4964	4.6696	4.9871	1.7513		6.9985	6.7152	6.4813	2.5088	2.5276	3.0783
H16	4.5712	3.4857	5.8216	2.1752	6.9677	1.0903	8.3205	3.7871	3.7871	6.0349	6.0349	2.5088	2.5088	6.9985	6.9985		1.7603	1.7603	9.1411	8.5337	8.5337
H17	4.1086	2.8094	5.1023	2.1782	6.4271	1.0920	7.6138	3.1529	2.6123	5.0246	5.3257	3.0783	2.5276	6.4813	6.7152	1.7603		1.7626	8.5337	7.8287	7.6277
H18	4.1086	2.8094	5.1023	2.1782	6.4271	1.0920	7.6138	2.6123	3.1529	5.3257	5.0246	2.5276	3.0783	6.7152	6.4813	1.7603	1.7626		8.5337	7.6277	7.8287
H19	4.5712	5.8216	3.4857	6.9677	2.1752	8.3205	1.0903	6.0349	6.0349	3.7871	3.7871	6.9985	6.9985	2.5088	2.5088	9.1411	8.5337	8.5337		1.7603	1.7603
H20	4.1086	5.1023	2.8094	6.4271	2.1782	7.6138	1.0920	5.0246	5.3257	3.1529	2.6123	6.4813	6.7152	3.0783	2.5276	8.5337	7.8287	7.6277	1.7603		1.7626
H21	4.1086	5.1023	2.8094	6.4271	2.1782	7.6138	1.0920	5.3257	5.0246	2.6123	3.1529	6.7152	6.4813	2.5276	3.0783	8.5337	7.6277	7.8287	1.7603	1.7626

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	109.600	O1	C2	H8	109.746
O1	C2	H9	109.746	O1	C3	C5	109.600
O1	C3	H10	109.746	O1	C3	H11	109.746
C2	O1	C3	114.016	C2	C4	C6	112.705
C2	C4	H12	108.448	C2	C4	H13	108.448
C3	C5	C7	112.705	C3	C5	H14	108.448
C3	C5	H15	108.448	C4	C2	H8	110.359
C4	C2	H9	110.359	C4	C6	H16	111.233
C4	C6	H17	111.366	C4	C6	H18	111.366
C5	C3	H10	110.359	C5	C3	H11	110.359
C5	C7	H19	111.233	C5	C7	H20	111.366
C5	C7	H21	111.366	C6	C4	H12	110.222
C6	C4	H13	110.222	C7	C5	H14	110.222
C7	C5	H15	110.222	H8	C2	H9	106.995
H10	C3	H11	106.995	H12	C4	H13	106.585
H14	C5	H15	106.585	H16	C6	H17	107.530
H16	C6	H18	107.530	H17	C6	H18	107.617
H19	C7	H20	107.530	H19	C7	H21	107.530
H20	C7	H21	107.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.316
2	C	0.036
3	C	0.036
4	C	-0.071
5	C	-0.071
6	C	-0.264
7	C	-0.264
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.052
12	H	0.059
13	H	0.059
14	H	0.059
15	H	0.059
16	H	0.086
17	H	0.074
18	H	0.074
19	H	0.086
20	H	0.074
21	H	0.074

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	-0.891	0.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.485	0.000	0.000
y	0.000	-44.621	0.000
z	0.000	0.000	-47.991

Traceless
	x	y	z
x	-0.179	0.000	0.000
y	0.000	2.617	0.000
z	0.000	0.000	-2.438

Polar
3z²-r²	-4.876
x²-y²	-1.864
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	10.405	0.000	0.000
y	0.000	15.101	0.000
z	0.000	0.000	10.940

<r²> (average value of r²) Å²

<r²>	436.054
(<r²>)^1/2	20.882

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-312.421925
Energy at 298.15K	-312.437598
HF Energy	-312.421925
Nuclear repulsion energy	324.212538

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2993	11.56
2	A	3087	2972	57.58
3	A	3056	2942	10.72
4	A	3029	2916	5.88
5	A	3027	2914	7.77
6	A	2976	2864	14.34
7	A	2953	2842	92.97
8	A	1528	1471	3.50
9	A	1510	1454	4.13
10	A	1497	1441	5.25
11	A	1482	1426	0.40
12	A	1448	1394	3.96
13	A	1412	1359	1.11
14	A	1384	1332	0.45
15	A	1316	1267	2.69
16	A	1270	1223	0.03
17	A	1180	1136	5.84
18	A	1143	1101	8.39
19	A	1078	1038	7.00
20	A	953	918	8.12
21	A	924	889	7.89
22	A	896	863	0.73
23	A	754	726	0.33
24	A	479	461	0.05
25	A	330	317	0.24
26	A	265	255	0.51
27	A	165	159	0.08
28	A	110	106	0.04
29	A	45	44	0.00
30	B	3109	2993	47.17
31	B	3087	2972	34.36
32	B	3056	2942	33.28
33	B	3029	2916	52.16
34	B	3027	2914	67.17
35	B	2972	2861	95.74
36	B	2942	2832	17.86
37	B	1511	1454	0.68
38	B	1509	1453	11.92
39	B	1496	1440	9.13
40	B	1482	1426	3.78
41	B	1415	1363	13.16
42	B	1393	1340	22.74
43	B	1380	1329	16.91
44	B	1307	1258	2.39
45	B	1279	1231	6.02
46	B	1181	1137	3.63
47	B	1148	1105	162.19
48	B	1105	1064	41.27
49	B	1025	987	39.64
50	B	937	902	0.85
51	B	873	840	0.24
52	B	789	759	1.64
53	B	498	480	1.46
54	B	324	312	0.50
55	B	215	207	1.49
56	B	163	157	4.16
57	B	75	72	1.38

Unscaled Zero Point Vibrational Energy (zpe) 42367.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 40782.7 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 B3LYP/Def2TZVPP

A	B	C
0.18085	0.03645	0.03469

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.125
C2	0.013	1.185	0.890
C3	-0.013	-1.185	0.890
C4	0.000	2.393	-0.036
C5	0.000	-2.393	-0.036
C6	-1.267	2.499	-0.885
C7	1.267	-2.499	-0.885
H8	-0.861	1.214	1.558
H9	0.908	1.211	1.528
H10	0.861	-1.214	1.558
H11	-0.908	-1.211	1.528
H12	0.880	2.343	-0.682
H13	0.111	3.289	0.580
H14	-0.880	-2.343	-0.682
H15	-0.111	-3.289	0.580
H16	-1.235	3.380	-1.528
H17	-1.385	1.621	-1.519
H18	-2.155	2.580	-0.255
H19	1.235	-3.380	-1.528
H20	1.385	-1.621	-1.519
H21	2.155	-2.580	-0.255

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		1.4107	1.4107	2.3985	2.3985	2.9784	2.9784	2.0661	2.0641	2.0661	2.0641	2.6300	3.3225	2.6300	3.3225	3.9599	2.6925	3.3829	3.9599	2.6925	3.3829
C2	1.4107		2.3710	1.5217	3.6963	2.5524	4.2776	1.1007	1.0995	2.6315	2.6459	2.1359	2.1288	3.9649	4.4872	3.4954	2.8190	2.8206	5.3085	3.9449	4.4805
C3	1.4107	2.3710		3.6963	1.5217	4.2776	2.5524	2.6315	2.6459	1.1007	1.0995	3.9649	4.4872	2.1359	2.1288	5.3085	3.9449	4.4805	3.4954	2.8190	2.8206
C4	2.3985	1.5217	3.6963		4.7861	1.5290	5.1243	2.1612	2.1603	4.0367	4.0328	1.0925	1.0931	4.8606	5.7167	2.1737	2.1710	2.1745	6.0892	4.4981	5.4241
C5	2.3985	3.6963	1.5217	4.7861		5.1243	1.5290	4.0367	4.0328	2.1612	2.1603	4.8606	5.7167	1.0925	1.0931	6.0892	4.4981	5.4241	2.1737	2.1710	2.1745
C6	2.9784	2.5524	4.2776	1.5290	5.1243		5.6037	2.7896	3.4946	4.9281	4.4408	2.1621	2.1612	4.8622	6.0817	1.0908	1.0890	1.0923	6.4215	4.9408	6.1565
C7	2.9784	4.2776	2.5524	5.1243	1.5290	5.6037		4.9281	4.4408	2.7896	3.4946	4.8622	6.0817	2.1621	2.1612	6.4215	4.9408	6.1565	1.0908	1.0890	1.0923
H8	2.0661	1.1007	2.6315	2.1612	4.0367	2.7896	4.9281		1.7695	2.9777	2.4265	3.0531	2.4915	4.2039	4.6692	3.7879	3.1473	2.6120	5.9179	4.7489	5.1749
H9	2.0641	1.0995	2.6459	2.1603	4.0328	3.4946	4.4408	1.7695		2.4265	3.0278	2.4832	2.4189	4.5516	4.7112	4.3166	3.8354	3.7992	5.5251	4.1879	4.3712
H10	2.0661	2.6315	1.1007	4.0367	2.1612	4.9281	2.7896	2.9777	2.4265		1.7695	4.2039	4.6692	3.0531	2.4915	5.9179	4.7489	5.1749	3.7879	3.1473	2.6120
H11	2.0641	2.6459	1.0995	4.0328	2.1603	4.4408	3.4946	2.4265	3.0278	1.7695		4.5516	4.7112	2.4832	2.4189	5.5251	4.1879	4.3712	4.3166	3.8354	3.7992
H12	2.6300	2.1359	3.9649	1.0925	4.8606	2.1621	4.8622	3.0531	2.4832	4.2039	4.5516		1.7541	5.0063	5.8568	2.5026	2.5202	3.0742	5.7964	4.0836	5.1035
H13	3.3225	2.1288	4.4872	1.0931	5.7167	2.1612	6.0817	2.4915	2.4189	4.6692	4.7112	1.7541		5.8568	6.5824	2.5026	3.0702	2.5175	7.0840	5.4902	6.2705
H14	2.6300	3.9649	2.1359	4.8606	1.0925	4.8622	2.1621	4.2039	4.5516	3.0531	2.4832	5.0063	5.8568		1.7541	5.7964	4.0836	5.1035	2.5026	2.5202	3.0742
H15	3.3225	4.4872	2.1288	5.7167	1.0931	6.0817	2.1612	4.6692	4.7112	2.4915	2.4189	5.8568	6.5824	1.7541		7.0840	5.4902	6.2705	2.5026	3.0702	2.5175
H16	3.9599	3.4954	5.3085	2.1737	6.0892	1.0908	6.4215	3.7879	4.3166	5.9179	5.5251	2.5026	2.5026	5.7964	7.0840		1.7649	1.7629	7.1970	5.6460	6.9736
H17	2.6925	2.8190	3.9449	2.1710	4.4981	1.0890	4.9408	3.1473	3.8354	4.7489	4.1879	2.5202	3.0702	4.0836	5.4902	1.7649		1.7636	5.6460	4.2645	5.6373
H18	3.3829	2.8206	4.4805	2.1745	5.4241	1.0923	6.1565	2.6120	3.7992	5.1749	4.3712	3.0742	2.5175	5.1035	6.2705	1.7629	1.7636		6.9736	5.6373	6.7231
H19	3.9599	5.3085	3.4954	6.0892	2.1737	6.4215	1.0908	5.9179	5.5251	3.7879	4.3166	5.7964	7.0840	2.5026	2.5026	7.1970	5.6460	6.9736		1.7649	1.7629
H20	2.6925	3.9449	2.8190	4.4981	2.1710	4.9408	1.0890	4.7489	4.1879	3.1473	3.8354	4.0836	5.4902	2.5202	3.0702	5.6460	4.2645	5.6373	1.7649		1.7636
H21	3.3829	4.4805	2.8206	5.4241	2.1745	6.1565	1.0923	5.1749	4.3712	2.6120	3.7992	5.1035	6.2705	3.0742	2.5175	6.9736	5.6373	6.7231	1.7629	1.7636

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	109.698	O1	C2	H8	110.092
O1	C2	H9	110.011	O1	C3	C5	109.698
O1	C3	H10	110.092	O1	C3	H11	110.011
C2	O1	C3	114.356	C2	C4	C6	113.579
C2	C4	H12	108.461	C2	C4	H13	107.886
C3	C5	C7	113.579	C3	C5	H14	108.461
C3	C5	H15	107.886	C4	C2	H8	109.962
C4	C2	H9	109.965	C4	C6	H16	111.033
C4	C6	H17	110.923	C4	C6	H18	111.008
C5	C3	H10	109.962	C5	C3	H11	109.965
C5	C7	H19	111.033	C5	C7	H20	110.923
C5	C7	H21	111.008	C6	C4	H12	110.006
C6	C4	H13	109.903	C7	C5	H14	110.006
C7	C5	H15	109.903	H8	C2	H9	107.078
H10	C3	H11	107.078	H12	C4	H13	106.755
H14	C5	H15	106.755	H16	C6	H17	108.128
H16	C6	H18	107.707	H17	C6	H18	107.904
H19	C7	H20	108.128	H19	C7	H21	107.707
H20	C7	H21	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.331
2	C	0.035
3	C	0.035
4	C	-0.084
5	C	-0.084
6	C	-0.251
7	C	-0.251
8	H	0.051
9	H	0.067
10	H	0.051
11	H	0.067
12	H	0.058
13	H	0.051
14	H	0.058
15	H	0.051
16	H	0.080
17	H	0.094
18	H	0.064
19	H	0.080
20	H	0.094
21	H	0.064

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	0.969	0.969
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.583	0.415	0.000
y	0.415	-44.602	0.000
z	0.000	0.000	-46.625

Traceless
	x	y	z
x	-1.970	0.415	0.000
y	0.415	2.502	0.000
z	0.000	0.000	-0.532

Polar
3z²-r²	-1.064
x²-y²	-2.981
xy	0.415
xz	0.000
yz	0.000

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

	x	y	z
x	11.191	-0.605	0.000
y	-0.605	13.552	0.000
z	0.000	0.000	11.359

<r²> (average value of r²) Å²

<r²>	349.542
(<r²>)^1/2	18.696

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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