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 B1B95/3-21G

	hartrees
Energy at 0K	-310.406147
Energy at 298.15K	-310.421679
HF Energy	-310.406147
Nuclear repulsion energy	313.257095

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3019	36.07
2	A₁	3102	2968	28.94
3	A₁	3073	2940	13.62
4	A₁	3005	2875	68.42
5	A₁	1595	1526	1.30
6	A₁	1569	1501	10.11
7	A₁	1556	1489	3.93
8	A₁	1474	1410	1.11
9	A₁	1455	1392	5.54
10	A₁	1369	1309	0.09
11	A₁	1184	1133	0.03
12	A₁	1060	1015	0.91
13	A₁	976	933	9.50
14	A₁	938	897	15.41
15	A₁	422	403	0.65
16	A₁	318	304	0.09
17	A₁	98	94	0.23
18	A₂	3159	3022	0.00
19	A₂	3129	2994	0.00
20	A₂	3034	2903	0.00
21	A₂	1567	1499	0.00
22	A₂	1355	1297	0.00
23	A₂	1292	1236	0.00
24	A₂	1187	1136	0.00
25	A₂	934	894	0.00
26	A₂	796	762	0.00
27	A₂	238	227	0.00
28	A₂	139	133	0.00
29	A₂	80	77	0.00
30	B₁	3159	3023	90.78
31	B₁	3129	2994	4.06
32	B₁	3033	2902	102.09
33	B₁	1567	1499	22.48
34	B₁	1355	1297	0.03
35	B₁	1293	1237	1.47
36	B₁	1213	1160	2.63
37	B₁	948	907	4.23
38	B₁	797	763	8.89
39	B₁	236	226	0.12
40	B₁	157	150	7.11
41	B₁	51	49	0.49
42	B₂	3155	3019	16.70
43	B₂	3102	2967	4.02
44	B₂	3073	2939	30.34
45	B₂	2998	2868	10.68
46	B₂	1579	1510	12.52
47	B₂	1568	1500	0.81
48	B₂	1554	1487	2.99
49	B₂	1463	1400	18.63
50	B₂	1406	1345	31.05
51	B₂	1351	1292	11.54
52	B₂	1150	1100	33.15
53	B₂	1139	1090	161.60
54	B₂	1052	1007	0.07
55	B₂	913	873	5.36
56	B₂	503	481	8.51
57	B₂	241	230	1.75

Unscaled Zero Point Vibrational Energy (zpe) 43221.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41349.9 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 B1B95/3-21G

A	B	C
0.44650	0.02639	0.02564

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.380
C2	0.000	1.202	-0.424
C3	0.000	-1.202	-0.424
C4	0.000	2.379	0.542
C5	0.000	-2.379	0.542
C6	0.000	3.715	-0.208
C7	0.000	-3.715	-0.208
H8	0.889	1.242	-1.072
H9	-0.889	1.242	-1.072
H10	-0.889	-1.242	-1.072
H11	0.889	-1.242	-1.072
H12	0.882	2.293	1.182
H13	-0.882	2.293	1.182
H14	-0.882	-2.293	1.182
H15	0.882	-2.293	1.182
H16	0.000	4.555	0.490
H17	-0.886	3.803	-0.844
H18	0.886	3.803	-0.844
H19	0.000	-4.555	0.490
H20	0.886	-3.803	-0.844
H21	-0.886	-3.803	-0.844

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		1.4462	1.4462	2.3843	2.3843	3.7612	3.7612	2.1065	2.1065	2.1065	2.1065	2.5845	2.5845	2.5845	2.5845	4.5567	4.0915	4.0915	4.5567	4.0915	4.0915
C2	1.4462		2.4046	1.5221	3.7090	2.5221	4.9222	1.1003	1.1003	2.6798	2.6798	2.1321	2.1321	3.9464	3.9464	3.4755	2.7788	2.7788	5.8299	5.1000	5.1000
C3	1.4462	2.4046		3.7090	1.5221	4.9222	2.5221	2.6798	2.6798	1.1003	1.1003	3.9464	3.9464	2.1321	2.1321	5.8299	5.1000	5.1000	3.4755	2.7788	2.7788
C4	2.3843	1.5221	3.7090		4.7575	1.5321	6.1398	2.1648	2.1648	4.0619	4.0619	1.0929	1.0929	4.7973	4.7973	2.1772	2.1751	2.1751	6.9344	6.3963	6.3963
C5	2.3843	3.7090	1.5221	4.7575		6.1398	1.5321	4.0619	4.0619	2.1648	2.1648	4.7973	4.7973	1.0929	1.0929	6.9344	6.3963	6.3963	2.1772	2.1751	2.1751
C6	3.7612	2.5221	4.9222	1.5321	6.1398		7.4302	2.7667	2.7667	5.1092	5.1092	2.1747	2.1747	6.2295	6.2295	1.0923	1.0940	1.0940	8.2999	7.5963	7.5963
C7	3.7612	4.9222	2.5221	6.1398	1.5321	7.4302		5.1092	5.1092	2.7667	2.7667	6.2295	6.2295	2.1747	2.1747	8.2999	7.5963	7.5963	1.0923	1.0940	1.0940
H8	2.1065	1.1003	2.6798	2.1648	4.0619	2.7667	5.1092		1.7772	3.0535	2.4830	2.4867	3.0526	4.5504	4.1919	3.7698	3.1241	2.5712	6.0691	5.0492	5.3520
H9	2.1065	1.1003	2.6798	2.1648	4.0619	2.7667	5.1092	1.7772		2.4830	3.0535	3.0526	2.4867	4.1919	4.5504	3.7698	2.5712	3.1241	6.0691	5.3520	5.0492
H10	2.1065	2.6798	1.1003	4.0619	2.1648	5.1092	2.7667	3.0535	2.4830		1.7772	4.5504	4.1919	2.4867	3.0526	6.0691	5.0492	5.3520	3.7698	3.1241	2.5712
H11	2.1065	2.6798	1.1003	4.0619	2.1648	5.1092	2.7667	2.4830	3.0535	1.7772		4.1919	4.5504	3.0526	2.4867	6.0691	5.3520	5.0492	3.7698	2.5712	3.1241
H12	2.5845	2.1321	3.9464	1.0929	4.7973	2.1747	6.2295	2.4867	3.0526	4.5504	4.1919		1.7636	4.9137	4.5863	2.5246	3.0829	2.5258	6.9397	6.4234	6.6621
H13	2.5845	2.1321	3.9464	1.0929	4.7973	2.1747	6.2295	3.0526	2.4867	4.1919	4.5504	1.7636		4.5863	4.9137	2.5246	2.5258	3.0829	6.9397	6.6621	6.4234
H14	2.5845	3.9464	2.1321	4.7973	1.0929	6.2295	2.1747	4.5504	4.1919	2.4867	3.0526	4.9137	4.5863		1.7636	6.9397	6.4234	6.6621	2.5246	3.0829	2.5258
H15	2.5845	3.9464	2.1321	4.7973	1.0929	6.2295	2.1747	4.1919	4.5504	3.0526	2.4867	4.5863	4.9137	1.7636		6.9397	6.6621	6.4234	2.5246	2.5258	3.0829
H16	4.5567	3.4755	5.8299	2.1772	6.9344	1.0923	8.2999	3.7698	3.7698	6.0691	6.0691	2.5246	2.5246	6.9397	6.9397		1.7693	1.7693	9.1108	8.5100	8.5100
H17	4.0915	2.7788	5.1000	2.1751	6.3963	1.0940	7.5963	3.1241	2.5712	5.0492	5.3520	3.0829	2.5258	6.4234	6.6621	1.7693		1.7717	8.5100	7.8088	7.6051
H18	4.0915	2.7788	5.1000	2.1751	6.3963	1.0940	7.5963	2.5712	3.1241	5.3520	5.0492	2.5258	3.0829	6.6621	6.4234	1.7693	1.7717		8.5100	7.6051	7.8088
H19	4.5567	5.8299	3.4755	6.9344	2.1772	8.2999	1.0923	6.0691	6.0691	3.7698	3.7698	6.9397	6.9397	2.5246	2.5246	9.1108	8.5100	8.5100		1.7693	1.7693
H20	4.0915	5.1000	2.7788	6.3963	2.1751	7.5963	1.0940	5.0492	5.3520	3.1241	2.5712	6.4234	6.6621	3.0829	2.5258	8.5100	7.8088	7.6051	1.7693		1.7717
H21	4.0915	5.1000	2.7788	6.3963	2.1751	7.5963	1.0940	5.3520	5.0492	2.5712	3.1241	6.6621	6.4234	2.5258	3.0829	8.5100	7.6051	7.8088	1.7693	1.7717

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	106.857	O1	C2	H8	110.900
O1	C2	H9	110.900	O1	C3	C5	106.857
O1	C3	H10	110.900	O1	C3	H11	110.900
C2	O1	C3	112.479	C2	C4	C6	111.337
C2	C4	H12	108.118	C2	C4	H13	108.118
C3	C5	C7	111.337	C3	C5	H14	108.118
C3	C5	H15	108.118	C4	C2	H8	110.240
C4	C2	H9	110.240	C4	C6	H16	111.013
C4	C6	H17	110.736	C4	C6	H18	110.736
C5	C3	H10	110.240	C5	C3	H11	110.240
C5	C7	H19	111.013	C5	C7	H20	110.736
C5	C7	H21	110.736	C6	C4	H12	110.775
C6	C4	H13	110.775	C7	C5	H14	110.775
C7	C5	H15	110.775	H8	C2	H9	107.725
H10	C3	H11	107.725	H12	C4	H13	107.579
H14	C5	H15	107.579	H16	C6	H17	108.051
H16	C6	H18	108.051	H17	C6	H18	108.139
H19	C7	H20	108.051	H19	C7	H21	108.051
H20	C7	H21	108.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.508
2	C	-0.123
3	C	-0.123
4	C	-0.457
5	C	-0.457
6	C	-0.616
7	C	-0.616
8	H	0.187
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.226
13	H	0.226
14	H	0.226
15	H	0.226
16	H	0.214
17	H	0.205
18	H	0.205
19	H	0.214
20	H	0.205
21	H	0.205

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	-1.171	1.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.702	0.000	0.000
y	0.000	-42.714	0.000
z	0.000	0.000	-46.458

Traceless
	x	y	z
x	-1.116	0.000	0.000
y	0.000	3.365	0.000
z	0.000	0.000	-2.249

Polar
3z²-r²	-4.499
x²-y²	-2.988
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	8.501	0.000	0.000
y	0.000	12.275	0.000
z	0.000	0.000	8.692

<r²> (average value of r²) Å²

<r²>	435.758
(<r²>)^1/2	20.875

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-310.409591
Energy at 298.15K	-310.425675
HF Energy	-310.409591
Nuclear repulsion energy	326.943765

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3050	2.35
2	A	3155	3018	55.76
3	A	3135	2999	0.04
4	A	3095	2961	2.55
5	A	3080	2947	3.76
6	A	3051	2919	2.55
7	A	3015	2885	76.26
8	A	1591	1522	9.63
9	A	1582	1513	8.82
10	A	1566	1498	7.29
11	A	1537	1470	1.52
12	A	1474	1410	7.64
13	A	1444	1382	2.40
14	A	1409	1348	0.01
15	A	1347	1289	1.28
16	A	1283	1228	0.00
17	A	1197	1145	2.15
18	A	1156	1106	6.67
19	A	1078	1031	3.71
20	A	969	927	0.99
21	A	940	899	12.70
22	A	910	871	0.63
23	A	776	743	0.82
24	A	487	466	0.42
25	A	360	345	0.96
26	A	300	287	0.52
27	A	177	169	0.08
28	A	139	133	0.04
29	A	60	57	0.00
30	B	3187	3049	27.89
31	B	3155	3018	22.05
32	B	3135	2999	22.11
33	B	3095	2961	55.39
34	B	3080	2946	43.47
35	B	3050	2918	87.30
36	B	3009	2878	8.36
37	B	1581	1512	8.05
38	B	1573	1505	0.65
39	B	1563	1495	14.16
40	B	1537	1470	10.33
41	B	1460	1397	29.30
42	B	1408	1347	0.61
43	B	1392	1332	40.65
44	B	1336	1278	0.19
45	B	1282	1227	4.18
46	B	1197	1145	3.20
47	B	1159	1109	30.82
48	B	1120	1071	129.60
49	B	1042	997	42.30
50	B	968	926	0.45
51	B	894	855	1.32
52	B	819	783	8.86
53	B	502	481	1.38
54	B	334	320	3.41
55	B	292	279	4.20
56	B	190	182	4.01
57	B	76	73	2.18

Unscaled Zero Point Vibrational Energy (zpe) 43466.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41584.0 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 B1B95/3-21G

A	B	C
0.17081	0.03911	0.03728

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.119
C2	0.060	1.206	0.921
C3	-0.060	-1.206	0.921
C4	0.000	2.368	-0.063
C5	0.000	-2.368	-0.063
C6	-1.295	2.297	-0.880
C7	1.295	-2.297	-0.880
H8	-0.795	1.252	1.611
H9	0.984	1.229	1.515
H10	0.795	-1.252	1.611
H11	-0.984	-1.229	1.515
H12	0.864	2.290	-0.729
H13	0.073	3.312	0.484
H14	-0.864	-2.290	-0.729
H15	-0.073	-3.312	0.484
H16	-1.313	3.050	-1.671
H17	-1.365	1.302	-1.320
H18	-2.164	2.453	-0.233
H19	1.313	-3.050	-1.671
H20	1.365	-1.302	-1.320
H21	2.164	-2.453	-0.233

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		1.4496	1.4496	2.3750	2.3750	2.8200	2.8200	2.1037	2.1039	2.1037	2.1039	2.5907	3.3333	2.5907	3.3333	3.7724	2.3726	3.2897	3.7724	2.3726	3.2897
C2	1.4496		2.4154	1.5239	3.7077	2.5037	4.1283	1.0997	1.0985	2.6570	2.7154	2.1320	2.1512	3.9752	4.5417	3.4645	2.6571	2.7982	5.1384	3.6078	4.3757
C3	1.4496	2.4154		3.7077	1.5239	4.1283	2.5037	2.6570	2.7154	1.0997	1.0985	3.9752	4.5417	2.1320	2.1512	5.1384	3.6078	4.3757	3.4645	2.6571	2.7982
C4	2.3750	1.5239	3.7077		4.7359	1.5326	4.9099	2.1638	2.1805	4.0669	4.0495	1.0934	1.0940	4.7842	5.7072	2.1850	2.1396	2.1722	5.8018	4.1121	5.2868
C5	2.3750	3.7077	1.5239	4.7359		4.9099	1.5326	4.0669	4.0495	2.1638	2.1805	4.7842	5.7072	1.0934	1.0940	5.8018	4.1121	5.2868	2.1850	2.1396	2.1722
C6	2.8200	2.5037	4.1283	1.5326	4.9099		5.2741	2.7473	3.4737	4.8136	4.2741	2.1640	2.1819	4.6102	5.9010	1.0922	1.0904	1.0943	6.0015	4.4968	5.9113
C7	2.8200	4.1283	2.5037	4.9099	1.5326	5.2741		4.8136	4.2741	2.7473	3.4737	4.6102	5.9010	2.1640	2.1819	6.0015	4.4968	5.9113	1.0922	1.0904	1.0943
H8	2.1037	1.0997	2.6570	2.1638	4.0669	2.7473	4.8136		1.7815	2.9663	2.4903	3.0509	2.5039	4.2462	4.7568	3.7781	2.9864	2.5916	5.8072	4.4474	5.0874
H9	2.1039	1.0985	2.7154	2.1805	4.0495	3.4737	4.2741	1.7815		2.4903	3.1489	2.4852	2.4965	4.5648	4.7756	4.3289	3.6818	3.8024	5.3450	3.8196	4.2433
H10	2.1037	2.6570	1.0997	4.0669	2.1638	4.8136	2.7473	2.9663	2.4903		1.7815	4.2462	4.7568	3.0509	2.5039	5.8072	4.4474	5.0874	3.7781	2.9864	2.5916
H11	2.1039	2.7154	1.0985	4.0495	2.1805	4.2741	3.4737	2.4903	3.1489	1.7815		4.5648	4.7756	2.4852	2.4965	5.3450	3.8196	4.2433	4.3289	3.6818	3.8024
H12	2.5907	2.1320	3.9752	1.0934	4.7842	2.1640	4.6102	3.0509	2.4852	4.2462	4.5648		1.7727	4.8955	5.8086	2.4905	2.5083	3.0723	5.4411	3.6748	4.9430
H13	3.3333	2.1512	4.5417	1.0940	5.7072	2.1819	5.9010	2.5039	2.4965	4.7568	4.7756	1.7727		5.8086	6.6266	2.5755	3.0597	2.5009	6.8309	5.1202	6.1746
H14	2.5907	3.9752	2.1320	4.7842	1.0934	4.6102	2.1640	4.2462	4.5648	3.0509	2.4852	4.8955	5.8086		1.7727	5.4411	3.6748	4.9430	2.4905	2.5083	3.0723
H15	3.3333	4.5417	2.1512	5.7072	1.0940	5.9010	2.1819	4.7568	4.7756	2.5039	2.4965	5.8086	6.6266	1.7727		6.8309	5.1202	6.1746	2.5755	3.0597	2.5009
H16	3.7724	3.4645	5.1384	2.1850	5.8018	1.0922	6.0015	3.7781	4.3289	5.8072	5.3450	2.4905	2.5755	5.4411	6.8309		1.7834	1.7743	6.6410	5.1217	6.6660
H17	2.3726	2.6571	3.6078	2.1396	4.1121	1.0904	4.4968	2.9864	3.6818	4.4474	3.8196	2.5083	3.0597	3.6748	5.1202	1.7834		1.7733	5.1217	3.7723	5.2659
H18	3.2897	2.7982	4.3757	2.1722	5.2868	1.0943	5.9113	2.5916	3.8024	5.0874	4.2433	3.0723	2.5009	4.9430	6.1746	1.7743	1.7733		6.6660	5.2659	6.5416
H19	3.7724	5.1384	3.4645	5.8018	2.1850	6.0015	1.0922	5.8072	5.3450	3.7781	4.3289	5.4411	6.8309	2.4905	2.5755	6.6410	5.1217	6.6660		1.7834	1.7743
H20	2.3726	3.6078	2.6571	4.1121	2.1396	4.4968	1.0904	4.4474	3.8196	2.9864	3.6818	3.6748	5.1202	2.5083	3.0597	5.1217	3.7723	5.2659	1.7834		1.7733
H21	3.2897	4.3757	2.7982	5.2868	2.1722	5.9113	1.0943	5.0874	4.2433	2.5916	3.8024	4.9430	6.1746	3.0723	2.5009	6.6660	5.2659	6.5416	1.7743	1.7733

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	105.992	O1	C2	H8	110.466
O1	C2	H9	110.559	O1	C3	C5	105.992
O1	C3	H10	110.466	O1	C3	H11	110.559
C2	O1	C3	112.847	C2	C4	C6	110.002
C2	C4	H12	107.961	C2	C4	H13	109.419
C3	C5	C7	110.002	C3	C5	H14	107.961
C3	C5	H15	109.419	C4	C2	H8	110.075
C4	C2	H9	111.475	C4	C6	H16	111.605
C4	C6	H17	108.130	C4	C6	H18	110.454
C5	C3	H10	110.075	C5	C3	H11	111.475
C5	C7	H19	111.605	C5	C7	H20	108.130
C5	C7	H21	110.454	C6	C4	H12	109.860
C6	C4	H13	111.246	C7	C5	H14	109.860
C7	C5	H15	111.246	H8	C2	H9	108.282
H10	C3	H11	108.282	H12	C4	H13	108.277
H14	C5	H15	108.277	H16	C6	H17	109.597
H16	C6	H18	108.484	H17	C6	H18	108.523
H19	C7	H20	109.597	H19	C7	H21	108.484
H20	C7	H21	108.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	-0.134
3	C	-0.134
4	C	-0.460
5	C	-0.460
6	C	-0.604
7	C	-0.604
8	H	0.190
9	H	0.195
10	H	0.190
11	H	0.195
12	H	0.226
13	H	0.206
14	H	0.226
15	H	0.206
16	H	0.201
17	H	0.233
18	H	0.196
19	H	0.201
20	H	0.233
21	H	0.196

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	1.297	1.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.477	0.562	0.000
y	0.562	-43.868	0.000
z	0.000	0.000	-44.869

Traceless
	x	y	z
x	-2.109	0.562	0.000
y	0.562	1.806	0.000
z	0.000	0.000	0.303

Polar
3z²-r²	0.607
x²-y²	-2.610
xy	0.562
xz	0.000
yz	0.000

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

	x	y	z
x	8.941	-0.496	0.000
y	-0.496	11.078	0.000
z	0.000	0.000	9.066

<r²> (average value of r²) Å²

<r²>	330.369
(<r²>)^1/2	18.176

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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