CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-290.996421
Energy at 298.15K	-291.013584
HF Energy	-290.240027
Nuclear repulsion energy	331.931860

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2986	56.04
2	A	3078	2966	6.62
3	A	3051	2940	0.46
4	A	3010	2901	6.39
5	A	2911	2805	183.83
6	A	1562	1505	6.47
7	A	1545	1489	0.03
8	A	1541	1484	1.89
9	A	1465	1411	7.19
10	A	1454	1401	7.89
11	A	1338	1289	2.15
12	A	1204	1160	7.76
13	A	1120	1079	3.31
14	A	1034	997	2.88
15	A	828	798	0.22
16	A	726	699	12.48
17	A	440	424	5.46
18	A	296	285	1.47
19	A	191	184	1.12
20	A	93	90	0.00
21	E	3100	2987	33.87
21	E	3100	2987	33.87
22	E	3082	2970	63.47
22	E	3082	2970	63.47
23	E	3049	2938	24.02
23	E	3049	2938	24.02
24	E	3010	2901	32.93
24	E	3010	2901	32.93
25	E	2903	2797	14.80
25	E	2903	2797	14.80
26	E	1561	1504	4.70
26	E	1561	1504	4.70
27	E	1552	1496	0.42
27	E	1552	1496	0.42
28	E	1539	1483	3.22
28	E	1539	1483	3.22
29	E	1465	1412	8.64
29	E	1465	1412	8.64
30	E	1433	1381	11.88
30	E	1433	1381	11.88
31	E	1348	1299	16.47
31	E	1348	1299	16.47
32	E	1268	1222	15.80
32	E	1268	1222	15.80
33	E	1130	1089	3.20
33	E	1130	1089	3.20
34	E	1098	1058	28.32
34	E	1098	1058	28.32
35	E	940	906	1.80
35	E	940	906	1.80
36	E	823	793	3.45
36	E	823	793	3.45
37	E	475	458	2.79
37	E	475	458	2.79
38	E	319	307	0.61
38	E	319	307	0.61
39	E	220	212	0.03
39	E	220	212	0.03
40	E	83	80	0.22
40	E	83	80	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45388.4 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 43736.3 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 QCISD/6-31G

A	B	C
0.07486	0.07486	0.04350

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.060
C2	-0.330	1.395	0.475
C3	-1.043	-0.984	0.475
C4	1.374	-0.412	0.475
C5	0.292	2.444	-0.472
C6	-2.262	-0.969	-0.472
C7	1.970	-1.475	-0.472
H8	-1.427	1.501	0.447
H9	-0.019	1.587	1.528
H10	-0.586	-1.986	0.447
H11	-1.365	-0.810	1.528
H12	2.013	0.486	0.447
H13	1.383	-0.777	1.528
H14	1.394	2.391	-0.470
H15	-0.058	2.262	-1.500
H16	0.000	3.463	-0.166
H17	-2.768	0.011	-0.470
H18	-1.930	-1.181	-1.500
H19	-2.999	-1.732	-0.166
H20	1.374	-2.403	-0.470
H21	1.988	-1.081	-1.500
H22	2.999	-1.732	-0.166

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
N1		1.4927	1.4927	1.4927	2.5179	2.5179	2.5179	2.1069	2.1614	2.1069	2.1614	2.1069	2.1614	2.8182	2.7490	3.4707	2.8182	2.7490	3.4707	2.8182	2.7490	3.4707
C2	1.4927		2.4837	2.4837	1.5436	3.1966	3.7982	1.1023	1.1146	3.3915	2.6535	2.5142	2.9605	2.2038	2.1743	2.1901	2.9582	3.6195	4.1609	4.2689	3.9256	4.6126
C3	1.4927	2.4837		2.4837	3.7982	1.5436	3.1966	2.5142	2.9605	1.1023	1.1146	3.3915	2.6535	4.2689	3.9256	4.6126	2.2038	2.1743	2.1901	2.9582	3.6195	4.1609
C4	1.4927	2.4837	2.4837		3.1966	3.7982	1.5436	3.3915	2.6535	2.5142	2.9605	1.1023	1.1146	2.9582	3.6195	4.1609	4.2689	3.9256	4.6126	2.2038	2.1743	2.1901
C5	2.5179	1.5436	3.7982	3.1966		4.2626	4.2626	2.1656	2.1979	4.6088	4.1627	2.7642	3.9448	1.1026	1.1014	1.1040	3.9091	4.3745	5.3255	4.9656	4.0445	4.9855
C6	2.5179	3.1966	1.5436	3.7982	4.2626		4.2626	2.7642	3.9448	2.1656	2.1979	4.6088	4.1627	4.9656	4.0445	4.9855	1.1026	1.1014	1.1040	3.9091	4.3745	5.3255
C7	2.5179	3.7982	3.1966	1.5436	4.2626	4.2626		4.6088	4.1627	2.7642	3.9448	2.1656	2.1979	3.9091	4.3745	5.3255	4.9656	4.0445	4.9855	1.1026	1.1014	1.1040
H8	2.1069	1.1023	2.5142	3.3915	2.1656	2.7642	4.6088		1.7772	3.5871	2.5516	3.5871	3.7757	3.0970	2.4997	2.5029	2.2041	3.3524	3.6465	4.8914	4.7036	5.5153
H9	2.1614	1.1146	2.9605	2.6535	2.1979	3.9448	4.1627	1.7772		3.7757	2.7482	2.5516	2.7482	2.5759	3.1031	2.5284	3.7457	4.5260	4.7711	4.6741	4.5074	4.7949
H10	2.1069	3.3915	1.1023	2.5142	4.6088	2.1656	2.7642	3.5871	3.7757		1.7772	3.5871	2.5516	4.8914	4.7036	5.5153	3.0970	2.4997	2.5029	2.2041	3.3524	3.6465
H11	2.1614	2.6535	1.1146	2.9605	4.1627	2.1979	3.9448	2.5516	2.7482	1.7772		3.7757	2.7482	4.6741	4.5074	4.7949	2.5759	3.1031	2.5284	3.7457	4.5260	4.7711
H12	2.1069	2.5142	3.3915	1.1023	2.7642	4.6088	2.1656	3.5871	2.5516	3.5871	3.7757		1.7772	2.2041	3.3524	3.6465	4.8914	4.7036	5.5153	3.0970	2.4997	2.5029
H13	2.1614	2.9605	2.6535	1.1146	3.9448	4.1627	2.1979	3.7757	2.7482	2.5516	2.7482	1.7772		3.7457	4.5260	4.7711	4.6741	4.5074	4.7949	2.5759	3.1031	2.5284
H14	2.8182	2.2038	4.2689	2.9582	1.1026	4.9656	3.9091	3.0970	2.5759	4.8914	4.6741	2.2041	3.7457		1.7845	1.7842	4.7942	4.9874	6.0325	4.7941	3.6708	4.4352
H15	2.7490	2.1743	3.9256	3.6195	1.1014	4.0445	4.3745	2.4997	3.1031	4.7036	4.5074	3.3524	4.5260	1.7845		1.7961	3.6708	3.9198	5.1367	4.9874	3.9198	5.2036
H16	3.4707	2.1901	4.6126	4.1609	1.1040	4.9855	5.3255	2.5029	2.5284	5.5153	4.7949	3.6465	4.7711	1.7842	1.7961		4.4352	5.2036	5.9987	6.0325	5.1367	5.9987
H17	2.8182	2.9582	2.2038	4.2689	3.9091	1.1026	4.9656	2.2041	3.7457	3.0970	2.5759	4.8914	4.6741	4.7942	3.6708	4.4352		1.7845	1.7842	4.7942	4.9874	6.0325
H18	2.7490	3.6195	2.1743	3.9256	4.3745	1.1014	4.0445	3.3524	4.5260	2.4997	3.1031	4.7036	4.5074	4.9874	3.9198	5.2036	1.7845		1.7961	3.6708	3.9198	5.1367
H19	3.4707	4.1609	2.1901	4.6126	5.3255	1.1040	4.9855	3.6465	4.7711	2.5029	2.5284	5.5153	4.7949	6.0325	5.1367	5.9987	1.7842	1.7961		4.4352	5.2036	5.9987
H20	2.8182	4.2689	2.9582	2.2038	4.9656	3.9091	1.1026	4.8914	4.6741	2.2041	3.7457	3.0970	2.5759	4.7941	4.9874	6.0325	4.7942	3.6708	4.4352		1.7845	1.7842
H21	2.7490	3.9256	3.6195	2.1743	4.0445	4.3745	1.1014	4.7036	4.5074	3.3524	4.5260	2.4997	3.1031	3.6708	3.9198	5.1367	4.9874	3.9198	5.2036	1.7845		1.7961
H22	3.4707	4.6126	4.1609	2.1901	4.9855	5.3255	1.1040	5.5153	4.7949	3.6465	4.7711	2.5029	2.5284	4.4352	5.2036	5.9987	6.0325	5.1367	5.9987	1.7842	1.7961

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.035	N1	C2	H8	107.614
N1	C2	H9	111.162	N1	C3	C6	112.035
N1	C3	H10	107.614	N1	C3	H11	111.162
N1	C4	C7	112.035	N1	C4	H12	107.614
N1	C4	H13	111.162	C2	N1	C3	112.596
C2	N1	C4	112.596	C2	C5	H14	111.699
C2	C5	H15	109.445	C2	C5	H16	110.527
C3	N1	C4	112.596	C3	C6	H17	111.699
C3	C6	H18	109.445	C3	C6	H19	110.527
C4	C7	H20	111.699	C4	C7	H21	109.445
C4	C7	H22	110.527	C5	C2	H8	108.719
C5	C2	H9	110.510	C6	C3	H10	108.719
C6	C3	H11	110.510	C7	C4	H12	108.719
C7	C4	H13	110.510	H8	C2	H9	106.577
H10	C3	H11	106.577	H12	C4	H13	106.577
H14	C5	H15	108.124	H14	C5	H16	107.916
H15	C5	H16	109.057	H17	C6	H18	108.124
H17	C6	H19	107.916	H18	C6	H19	109.057
H20	C7	H21	108.124	H20	C7	H22	107.916
H21	C7	H22	109.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: QCISD/6-31G

States and conformations

	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 C6H15N (triethylamine)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)