CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-311.662770
Energy at 298.15K	-311.652191
HF Energy	-310.211389
Nuclear repulsion energy	315.834688

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3258	77.08
2	A₁	3205	3205	47.34
3	A₁	3183	3183	40.23
4	A₁	3148	3148	86.84
5	A₁	1678	1678	0.16
6	A₁	1647	1647	5.49
7	A₁	1629	1629	0.00
8	A₁	1607	1607	0.73
9	A₁	1553	1553	0.70
10	A₁	1464	1464	3.92
11	A₁	1275	1275	7.41
12	A₁	1145	1145	15.28
13	A₁	1089	1089	14.66
14	A₁	989	989	4.02
15	A₁	468	468	1.02
16	A₁	337	337	0.30
17	A₁	112	112	0.16
18	A₂	3257	3257	0.00
19	A₂	3231	3231	0.00
20	A₂	3165	3165	0.00
21	A₂	1636	1636	0.00
22	A₂	1435	1435	0.00
23	A₂	1384	1384	0.00
24	A₂	1287	1287	0.00
25	A₂	963	963	0.00
26	A₂	814	814	0.00
27	A₂	251	251	0.00
28	A₂	144	144	0.00
29	A₂	77	77	0.00
30	B₁	3258	3258	209.70
31	B₁	3231	3231	0.30
32	B₁	3171	3171	112.43
33	B₁	1636	1636	10.54
34	B₁	1442	1442	1.54
35	B₁	1394	1394	4.29
36	B₁	1309	1309	6.71
37	B₁	978	978	3.40
38	B₁	818	818	1.23
39	B₁	255	255	0.50
40	B₁	177	177	7.13
41	B₁	59	59	0.31
42	B₂	3258	3258	29.98
43	B₂	3204	3204	1.84
44	B₂	3183	3183	54.56
45	B₂	3132	3132	6.99
46	B₂	1658	1658	9.46
47	B₂	1644	1644	2.45
48	B₂	1628	1628	0.38
49	B₂	1561	1561	38.09
50	B₂	1550	1550	27.97
51	B₂	1448	1448	24.53
52	B₂	1291	1291	290.15
53	B₂	1214	1214	1.34
54	B₂	1113	1113	0.73
55	B₂	959	959	0.88
56	B₂	547	547	4.88
57	B₂	272	272	0.84

Unscaled Zero Point Vibrational Energy (zpe) 45408.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45408.8 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 CBS-Q

A	B	C
0.44747	0.02662	0.02585

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

Geometric Data calculated at CBS-Q

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.356
C2	0.000	1.182	-0.402
C3	0.000	-1.182	-0.402
C4	0.000	2.383	0.532
C5	0.000	-2.383	0.532
C6	0.000	3.723	-0.210
C7	0.000	-3.723	-0.210
H8	0.881	1.199	-1.045
H9	-0.881	1.199	-1.045
H10	-0.881	-1.199	-1.045
H11	0.881	-1.199	-1.045
H12	0.872	2.308	1.178
H13	-0.872	2.308	1.178
H14	-0.872	-2.308	1.178
H15	0.872	-2.308	1.178
H16	0.000	4.563	0.480
H17	-0.877	3.827	-0.846
H18	0.877	3.827	-0.846
H19	0.000	-4.563	0.480
H20	0.877	-3.827	-0.846
H21	-0.877	-3.827	-0.846

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		1.4041	1.4041	2.3892	2.3892	3.7657	3.7657	2.0435	2.0435	2.0435	2.0435	2.6007	2.6007	2.6007	2.6007	4.5651	4.1065	4.1065	4.5651	4.1065	4.1065
C2	1.4041		2.3643	1.5207	3.6851	2.5481	4.9089	1.0910	1.0910	2.6191	2.6191	2.1268	2.1268	3.9291	3.9291	3.4944	2.8220	2.8220	5.8128	5.1051	5.1051
C3	1.4041	2.3643		3.6851	1.5207	4.9089	2.5481	2.6191	2.6191	1.0910	1.0910	3.9291	3.9291	2.1268	2.1268	5.8128	5.1051	5.1051	3.4944	2.8220	2.8220
C4	2.3892	1.5207	3.6851		4.7656	1.5315	6.1506	2.1593	2.1593	4.0112	4.0112	1.0877	1.0877	4.8149	4.8149	2.1812	2.1805	2.1805	6.9464	6.4214	6.4214
C5	2.3892	3.6851	1.5207	4.7656		6.1506	1.5315	4.0112	4.0112	2.1593	2.1593	4.8149	4.8149	1.0877	1.0877	6.9464	6.4214	6.4214	2.1812	2.1805	2.1805
C6	3.7657	2.5481	4.9089	1.5315	6.1506		7.4460	2.8009	2.8009	5.0695	5.0695	2.1648	2.1648	6.2499	6.2499	1.0872	1.0887	1.0887	8.3150	7.6278	7.6278
C7	3.7657	4.9089	2.5481	6.1506	1.5315	7.4460		5.0695	5.0695	2.8009	2.8009	6.2499	6.2499	2.1648	2.1648	8.3150	7.6278	7.6278	1.0872	1.0887	1.0887
H8	2.0435	1.0910	2.6191	2.1593	4.0112	2.8009	5.0695		1.7625	2.9759	2.3979	2.4841	3.0403	4.5070	4.1522	3.7975	3.1684	2.6359	6.0255	5.0303	5.3286
H9	2.0435	1.0910	2.6191	2.1593	4.0112	2.8009	5.0695	1.7625		2.3979	2.9759	3.0403	2.4841	4.1522	4.5070	3.7975	2.6359	3.1684	6.0255	5.3286	5.0303
H10	2.0435	2.6191	1.0910	4.0112	2.1593	5.0695	2.8009	2.9759	2.3979		1.7625	4.5070	4.1522	2.4841	3.0403	6.0255	5.0303	5.3286	3.7975	3.1684	2.6359
H11	2.0435	2.6191	1.0910	4.0112	2.1593	5.0695	2.8009	2.3979	2.9759	1.7625		4.1522	4.5070	3.0403	2.4841	6.0255	5.3286	5.0303	3.7975	2.6359	3.1684
H12	2.6007	2.1268	3.9291	1.0877	4.8149	2.1648	6.2499	2.4841	3.0403	4.5070	4.1522		1.7433	4.9347	4.6166	2.5164	3.0762	2.5310	6.9618	6.4610	6.6934
H13	2.6007	2.1268	3.9291	1.0877	4.8149	2.1648	6.2499	3.0403	2.4841	4.1522	4.5070	1.7433		4.6166	4.9347	2.5164	2.5310	3.0762	6.9618	6.6934	6.4610
H14	2.6007	3.9291	2.1268	4.8149	1.0877	6.2499	2.1648	4.5070	4.1522	2.4841	3.0403	4.9347	4.6166		1.7433	6.9618	6.4610	6.6934	2.5164	3.0762	2.5310
H15	2.6007	3.9291	2.1268	4.8149	1.0877	6.2499	2.1648	4.1522	4.5070	3.0403	2.4841	4.6166	4.9347	1.7433		6.9618	6.6934	6.4610	2.5164	2.5310	3.0762
H16	4.5651	3.4944	5.8128	2.1812	6.9464	1.0872	8.3150	3.7975	3.7975	6.0255	6.0255	2.5164	2.5164	6.9618	6.9618		1.7522	1.7522	9.1268	8.5401	8.5401
H17	4.1065	2.8220	5.1051	2.1805	6.4214	1.0887	7.6278	3.1684	2.6359	5.0303	5.3286	3.0762	2.5310	6.4610	6.6934	1.7522		1.7535	8.5401	7.8531	7.6548
H18	4.1065	2.8220	5.1051	2.1805	6.4214	1.0887	7.6278	2.6359	3.1684	5.3286	5.0303	2.5310	3.0762	6.6934	6.4610	1.7522	1.7535		8.5401	7.6548	7.8531
H19	4.5651	5.8128	3.4944	6.9464	2.1812	8.3150	1.0872	6.0255	6.0255	3.7975	3.7975	6.9618	6.9618	2.5164	2.5164	9.1268	8.5401	8.5401		1.7522	1.7522
H20	4.1065	5.1051	2.8220	6.4214	2.1805	7.6278	1.0887	5.0303	5.3286	3.1684	2.6359	6.4610	6.6934	3.0762	2.5310	8.5401	7.8531	7.6548	1.7522		1.7535
H21	4.1065	5.1051	2.8220	6.4214	2.1805	7.6278	1.0887	5.3286	5.0303	2.6359	3.1684	6.6934	6.4610	2.5310	3.0762	8.5401	7.6548	7.8531	1.7522	1.7535

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	109.484	O1	C2	H8	109.328
O1	C2	H9	109.328	O1	C3	C5	109.484
O1	C3	H10	109.328	O1	C3	H11	109.328
C2	O1	C3	114.687	C2	C4	C6	113.198
C2	C4	H12	108.097	C2	C4	H13	108.097
C3	C5	C7	113.198	C3	C5	H14	108.097
C3	C5	H15	108.097	C4	C2	H8	110.459
C4	C2	H9	110.459	C4	C6	H16	111.680
C4	C6	H17	111.532	C4	C6	H18	111.532
C5	C3	H10	110.459	C5	C3	H11	110.459
C5	C7	H19	111.680	C5	C7	H20	111.532
C5	C7	H21	111.532	C6	C4	H12	110.335
C6	C4	H13	110.335	C7	C5	H14	110.335
C7	C5	H15	110.335	H8	C2	H9	107.751
H10	C3	H11	107.751	H12	C4	H13	106.521
H14	C5	H15	106.521	H16	C6	H17	107.278
H16	C6	H18	107.278	H17	C6	H18	107.287
H19	C7	H20	107.278	H19	C7	H21	107.278
H20	C7	H21	107.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-311.662384
Energy at 298.15K	-311.679137
HF Energy	-310.211930
Nuclear repulsion energy	326.158472

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3282	18.19
2	A	3250	3250	90.39
3	A	3228	3228	5.47
4	A	3196	3196	12.49
5	A	3185	3185	17.93
6	A	3171	3171	1.68
7	A	3150	3150	93.97
8	A	1675	1675	0.51
9	A	1646	1646	3.70
10	A	1632	1632	4.50
11	A	1618	1618	0.71
12	A	1598	1598	2.94
13	A	1554	1554	0.93
14	A	1506	1506	1.03
15	A	1429	1429	3.55
16	A	1388	1388	0.23
17	A	1292	1292	12.87
18	A	1250	1250	11.71
19	A	1160	1160	6.45
20	A	1042	1042	9.94
21	A	994	994	5.07
22	A	956	956	0.57
23	A	813	813	0.46
24	A	513	513	0.00
25	A	354	354	0.39
26	A	289	289	0.43
27	A	173	173	0.09
28	A	120	120	0.03
29	A	49	49	0.00
30	B	3281	3281	73.22
31	B	3250	3250	66.72
32	B	3228	3228	47.68
33	B	3195	3195	92.02
34	B	3186	3186	138.26
35	B	3175	3175	45.51
36	B	3136	3136	4.39
37	B	1655	1655	3.32
38	B	1644	1644	8.96
39	B	1632	1632	5.52
40	B	1618	1618	1.52
41	B	1554	1554	10.49
42	B	1543	1543	69.35
43	B	1501	1501	19.94
44	B	1423	1423	4.89
45	B	1399	1399	5.79
46	B	1296	1296	126.59
47	B	1282	1282	104.85
48	B	1199	1199	21.47
49	B	1098	1098	19.29
50	B	1010	1010	1.40
51	B	930	930	0.05
52	B	847	847	0.94
53	B	532	532	1.51
54	B	343	343	0.43
55	B	241	241	2.61
56	B	181	181	6.14
57	B	82	82	1.59

Unscaled Zero Point Vibrational Energy (zpe) 45484.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45484.2 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 CBS-Q

A	B	C
0.17680	0.03774	0.03583

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.148
C2	0.015	1.176	0.900
C3	-0.015	-1.176	0.900
C4	0.000	2.372	-0.041
C5	0.000	-2.372	-0.041
C6	-1.265	2.453	-0.897
C7	1.265	-2.453	-0.897
H8	-0.853	1.206	1.565
H9	0.908	1.203	1.530
H10	0.853	-1.206	1.565
H11	-0.908	-1.203	1.530
H12	0.878	2.317	-0.682
H13	0.102	3.277	0.559
H14	-0.878	-2.317	-0.682
H15	-0.102	-3.277	0.559
H16	-1.236	3.320	-1.553
H17	-1.373	1.565	-1.513
H18	-2.155	2.538	-0.274
H19	1.236	-3.320	-1.553
H20	1.373	-1.565	-1.513
H21	2.155	-2.538	-0.274

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		1.3961	1.3961	2.3799	2.3799	2.9511	2.9511	2.0462	2.0447	2.0462	2.0447	2.6134	3.3046	2.6134	3.3046	3.9306	2.6634	3.3565	3.9306	2.6634	3.3565
C2	1.3961		2.3529	1.5217	3.6713	2.5490	4.2381	1.0938	1.0929	2.6111	2.6290	2.1328	2.1304	3.9376	4.4684	3.4903	2.8108	2.8184	5.2660	3.8961	4.4448
C3	1.3961	2.3529		3.6713	1.5217	4.2381	2.5490	2.6111	2.6290	1.0938	1.0929	3.9376	4.4684	2.1328	2.1304	5.2660	3.8961	4.4448	3.4903	2.8108	2.8184
C4	2.3799	1.5217	3.6713		4.7447	1.5299	5.0610	2.1603	2.1583	4.0134	4.0096	1.0889	1.0903	4.8138	5.6824	2.1715	2.1689	2.1742	6.0186	4.4218	5.3677
C5	2.3799	3.6713	1.5217	4.7447		5.0610	1.5299	4.0134	4.0096	2.1603	2.1583	4.8138	5.6824	1.0889	1.0903	6.0186	4.4218	5.3677	2.1715	2.1689	2.1742
C6	2.9511	2.5490	4.2381	1.5299	5.0610		5.5195	2.7902	3.4891	4.8918	4.4026	2.1588	2.1607	4.7901	6.0253	1.0885	1.0860	1.0897	6.3259	4.8454	6.0825
C7	2.9511	4.2381	2.5490	5.0610	1.5299	5.5195		4.8918	4.4026	2.7902	3.4891	4.7901	6.0253	2.1588	2.1607	6.3259	4.8454	6.0825	1.0885	1.0860	1.0897
H8	2.0462	1.0938	2.6111	2.1603	4.0134	2.7902	4.8918		1.7612	2.9537	2.4097	3.0464	2.4933	4.1782	4.6555	3.7871	3.1421	2.6178	5.8799	4.7013	5.1426
H9	2.0447	1.0929	2.6290	2.1583	4.0096	3.4891	4.4026	1.7612		2.4097	3.0147	2.4768	2.4280	4.5250	4.6947	4.3113	3.8200	3.7973	5.4844	4.1399	4.3369
H10	2.0462	2.6111	1.0938	4.0134	2.1603	4.8918	2.7902	2.9537	2.4097		1.7612	4.1782	4.6555	3.0464	2.4933	5.8799	4.7013	5.1426	3.7871	3.1421	2.6178
H11	2.0447	2.6290	1.0929	4.0096	2.1583	4.4026	3.4891	2.4097	3.0147	1.7612		4.5250	4.6947	2.4768	2.4280	5.4844	4.1399	4.3369	4.3113	3.8200	3.7973
H12	2.6134	2.1328	3.9376	1.0889	4.8138	2.1588	4.7901	3.0464	2.4768	4.1782	4.5250		1.7505	4.9559	5.8136	2.4977	2.5148	3.0690	5.7156	4.0004	5.0368
H13	3.3046	2.1304	4.4684	1.0903	5.6824	2.1607	6.0253	2.4933	2.4280	4.6555	4.6947	1.7505		5.8136	6.5580	2.5007	3.0660	2.5170	7.0198	5.4179	6.2233
H14	2.6134	3.9376	2.1328	4.8138	1.0889	4.7901	2.1588	4.1782	4.5250	3.0464	2.4768	4.9559	5.8136		1.7505	5.7156	4.0004	5.0368	2.4977	2.5148	3.0690
H15	3.3046	4.4684	2.1304	5.6824	1.0903	6.0253	2.1607	4.6555	4.6947	2.4933	2.4280	5.8136	6.5580	1.7505		7.0198	5.4179	6.2233	2.5007	3.0660	2.5170
H16	3.9306	3.4903	5.2660	2.1715	6.0186	1.0885	6.3259	3.7871	4.3113	5.8799	5.4844	2.4977	2.5007	5.7156	7.0198		1.7614	1.7587	7.0862	5.5383	6.8893
H17	2.6634	2.8108	3.8961	2.1689	4.4218	1.0860	4.8454	3.1421	3.8200	4.7013	4.1399	2.5148	3.0660	4.0004	5.4179	1.7614		1.7594	5.5383	4.1630	5.5512
H18	3.3565	2.8184	4.4448	2.1742	5.3677	1.0897	6.0825	2.6178	3.7973	5.1426	4.3369	3.0690	2.5170	5.0368	6.2233	1.7587	1.7594		6.8893	5.5512	6.6596
H19	3.9306	5.2660	3.4903	6.0186	2.1715	6.3259	1.0885	5.8799	5.4844	3.7871	4.3113	5.7156	7.0198	2.4977	2.5007	7.0862	5.5383	6.8893		1.7614	1.7587
H20	2.6634	3.8961	2.8108	4.4218	2.1689	4.8454	1.0860	4.7013	4.1399	3.1421	3.8200	4.0004	5.4179	2.5148	3.0660	5.5383	4.1630	5.5512	1.7614		1.7594
H21	3.3565	4.4448	2.8184	5.3677	2.1742	6.0825	1.0897	5.1426	4.3369	2.6178	3.7973	5.0368	6.2233	3.0690	2.5170	6.8893	5.5512	6.6596	1.7587	1.7594

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	109.225	O1	C2	H8	109.942
O1	C2	H9	109.875	O1	C3	C5	109.225
O1	C3	H10	109.942	O1	C3	H11	109.875
C2	O1	C3	114.854	C2	C4	C6	113.293
C2	C4	H12	108.427	C2	C4	H13	108.153
C3	C5	C7	113.293	C3	C5	H14	108.427
C3	C5	H15	108.153	C4	C2	H8	110.293
C4	C2	H9	110.194	C4	C6	H16	110.933
C4	C6	H17	110.877	C4	C6	H18	111.079
C5	C3	H10	110.293	C5	C3	H11	110.194
C5	C7	H19	110.933	C5	C7	H20	110.877
C5	C7	H21	111.079	C6	C4	H12	109.897
C6	C4	H13	109.966	C7	C5	H14	109.897
C7	C5	H15	109.966	H8	C2	H9	107.293
H10	C3	H11	107.293	H12	C4	H13	106.885
H14	C5	H15	106.885	H16	C6	H17	108.193
H16	C6	H18	107.692	H17	C6	H18	107.933
H19	C7	H20	108.193	H19	C7	H21	107.692
H20	C7	H21	107.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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