CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-291.500565
Energy at 298.15K	-291.517906
HF Energy	-290.398371
Nuclear repulsion energy	337.506751

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3033	33.29
2	A	3214	3019	10.43
3	A	3178	2985	1.26
4	A	3122	2932	7.52
5	A	3013	2830	219.30
6	A	1556	1461	10.69
7	A	1538	1444	1.10
8	A	1531	1438	1.11
9	A	1458	1369	18.39
10	A	1436	1349	1.11
11	A	1344	1262	7.23
12	A	1205	1132	11.66
13	A	1120	1052	0.89
14	A	1064	999	10.83
15	A	836	785	1.09
16	A	770	724	12.83
17	A	456	428	3.31
18	A	317	298	0.78
19	A	199	186	1.16
20	A	98	92	0.01
21	E	3231	3035	29.00
21	E	3231	3035	29.00
22	E	3216	3020	36.76
22	E	3216	3020	36.76
23	E	3178	2985	23.16
23	E	3178	2985	23.16
24	E	3122	2932	31.65
24	E	3122	2932	31.65
25	E	3006	2823	18.82
25	E	3006	2823	18.82
26	E	1553	1458	8.02
26	E	1553	1458	8.02
27	E	1546	1452	1.83
27	E	1546	1452	1.83
28	E	1531	1438	1.93
28	E	1531	1438	1.93
29	E	1458	1370	19.39
29	E	1458	1370	19.39
30	E	1423	1337	5.89
30	E	1423	1337	5.89
31	E	1354	1271	18.89
31	E	1354	1271	18.89
32	E	1268	1191	18.75
32	E	1268	1191	18.75
33	E	1138	1069	11.53
33	E	1138	1069	11.53
34	E	1122	1053	17.80
34	E	1122	1053	17.80
35	E	956	898	2.26
35	E	956	898	2.26
36	E	820	770	2.21
36	E	820	770	2.21
37	E	485	455	1.95
37	E	485	455	1.95
38	E	323	303	0.37
38	E	323	303	0.37
39	E	223	209	0.02
39	E	223	209	0.02
40	E	94	88	0.25
40	E	94	88	0.25

Unscaled Zero Point Vibrational Energy (zpe) 46386.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 43565.8 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 MP2=FULL/6-31+G**

A	B	C
0.07764	0.07764	0.04440

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.020
C2	0.342	1.350	-0.436
C3	0.999	-0.971	-0.436
C4	-1.340	-0.379	-0.436
C5	-0.297	2.432	0.421
C6	2.254	-0.959	0.421
C7	-1.957	-1.473	0.421
H8	1.424	1.458	-0.380
H9	0.066	1.484	-1.495
H10	0.551	-1.962	-0.380
H11	1.252	-0.799	-1.495
H12	-1.975	0.504	-0.380
H13	-1.318	-0.684	-1.495
H14	-1.384	2.384	0.395
H15	0.023	2.319	1.455
H16	0.000	3.418	0.066
H17	2.756	0.006	0.395
H18	1.997	-1.179	1.455
H19	2.960	-1.709	0.066
H20	-1.372	-2.390	0.395
H21	-2.020	-1.140	1.455
H22	-2.960	-1.709	0.066

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		1.4655	1.4655	1.4655	2.4822	2.4822	2.4822	2.0769	2.1220	2.0769	2.1220	2.0769	2.1220	2.7814	2.7275	3.4185	2.7814	2.7275	3.4185	2.7814	2.7275	3.4185
C2	1.4655		2.4123	2.4123	1.5203	3.1182	3.7403	1.0890	1.1029	3.3194	2.5635	2.4667	2.8315	2.1759	2.1486	2.1552	2.8854	3.5660	4.0581	4.1974	3.9185	4.5292
C3	1.4655	2.4123		2.4123	3.7403	1.5203	3.1182	2.4667	2.8315	1.0890	1.1029	3.3194	2.5635	4.1974	3.9185	4.5292	2.1759	2.1486	2.1552	2.8854	3.5660	4.0581
C4	1.4655	2.4123	2.4123		3.1182	3.7403	1.5203	3.3194	2.5635	2.4667	2.8315	1.0890	1.1029	2.8854	3.5660	4.0581	4.1974	3.9185	4.5292	2.1759	2.1486	2.1552
C5	2.4822	1.5203	3.7403	3.1182		4.2429	4.2429	2.1330	2.1688	4.5458	4.0632	2.6781	3.7981	1.0881	1.0880	1.0900	3.8990	4.4014	5.2802	4.9402	4.0981	4.9361
C6	2.4822	3.1182	1.5203	3.7403	4.2429		4.2429	2.6781	3.7981	2.1330	2.1688	4.5458	4.0632	4.9402	4.0981	4.9361	1.0881	1.0880	1.0900	3.8990	4.4014	5.2802
C7	2.4822	3.7403	3.1182	1.5203	4.2429	4.2429		4.5458	4.0632	2.6781	3.7981	2.1330	2.1688	3.8990	4.4014	5.2802	4.9402	4.0981	4.9361	1.0881	1.0880	1.0900
H8	2.0769	1.0890	2.4667	3.3194	2.1330	2.6781	4.5458		1.7574	3.5299	2.5240	3.5299	3.6542	3.0558	2.4639	2.4632	2.1172	3.2639	3.5484	4.8195	4.6880	5.4268
H9	2.1220	1.1029	2.8315	2.5635	2.1688	3.7981	4.0632	1.7574		3.6542	2.5724	2.5240	2.5724	2.5467	3.0669	2.4868	3.6043	4.4190	4.5833	4.5442	4.4657	4.6681
H10	2.0769	3.3194	1.0890	2.4667	4.5458	2.1330	2.6781	3.5299	3.6542		1.7574	3.5299	2.5240	4.8195	4.6880	5.4268	3.0558	2.4639	2.4632	2.1172	3.2639	3.5484
H11	2.1220	2.5635	1.1029	2.8315	4.0632	2.1688	3.7981	2.5240	2.5724	1.7574		3.6542	2.5724	4.5442	4.4657	4.6681	2.5467	3.0669	2.4868	3.6043	4.4190	4.5833
H12	2.0769	2.4667	3.3194	1.0890	2.6781	4.5458	2.1330	3.5299	2.5240	3.5299	3.6542		1.7574	2.1172	3.2639	3.5484	4.8195	4.6880	5.4268	3.0558	2.4639	2.4632
H13	2.1220	2.8315	2.5635	1.1029	3.7981	4.0632	2.1688	3.6542	2.5724	2.5240	2.5724	1.7574		3.6043	4.4190	4.5833	4.5442	4.4657	4.6681	2.5467	3.0669	2.4868
H14	2.7814	2.1759	4.1974	2.8854	1.0881	4.9402	3.8990	3.0558	2.5467	4.8195	4.5442	2.1172	3.6043		1.7624	1.7588	4.7737	5.0250	5.9773	4.7737	3.7343	4.3982
H15	2.7275	2.1486	3.9185	3.5660	1.0880	4.0981	4.4014	2.4639	3.0669	4.6880	4.4657	3.2639	4.4190	1.7624		1.7715	3.7343	4.0177	5.1758	5.0250	4.0177	5.2018
H16	3.4185	2.1552	4.5292	4.0581	1.0900	4.9361	5.2802	2.4632	2.4868	5.4268	4.6681	3.5484	4.5833	1.7588	1.7715		4.3982	5.2018	5.9206	5.9773	5.1758	5.9206
H17	2.7814	2.8854	2.1759	4.1974	3.8990	1.0881	4.9402	2.1172	3.6043	3.0558	2.5467	4.8195	4.5442	4.7737	3.7343	4.3982		1.7624	1.7588	4.7737	5.0250	5.9773
H18	2.7275	3.5660	2.1486	3.9185	4.4014	1.0880	4.0981	3.2639	4.4190	2.4639	3.0669	4.6880	4.4657	5.0250	4.0177	5.2018	1.7624		1.7715	3.7343	4.0177	5.1758
H19	3.4185	4.0581	2.1552	4.5292	5.2802	1.0900	4.9361	3.5484	4.5833	2.4632	2.4868	5.4268	4.6681	5.9773	5.1758	5.9206	1.7588	1.7715		4.3982	5.2018	5.9206
H20	2.7814	4.1974	2.8854	2.1759	4.9402	3.8990	1.0881	4.8195	4.5442	2.1172	3.6043	3.0558	2.5467	4.7737	5.0250	5.9773	4.7737	3.7343	4.3982		1.7624	1.7588
H21	2.7275	3.9185	3.5660	2.1486	4.0981	4.4014	1.0880	4.6880	4.4657	3.2639	4.4190	2.4639	3.0669	3.7343	4.0177	5.1758	5.0250	4.0177	5.2018	1.7624		1.7715
H22	3.4185	4.5292	4.0581	2.1552	4.9361	5.2802	1.0900	5.4268	4.6681	3.5484	4.5833	2.4632	2.4868	4.3982	5.2018	5.9206	5.9773	5.1758	5.9206	1.7588	1.7715

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.457	N1	C2	H8	107.877
N1	C2	H9	110.627	N1	C3	C6	112.457
N1	C3	H10	107.877	N1	C3	H11	110.627
N1	C4	C7	112.457	N1	C4	H12	107.877
N1	C4	H13	110.627	C2	N1	C3	110.778
C2	N1	C4	110.778	C2	C5	H14	111.994
C2	C5	H15	109.815	C2	C5	H16	110.218
C3	N1	C4	110.778	C3	C6	H17	111.994
C3	C6	H18	109.814	C3	C6	H19	110.218
C4	C7	H20	111.994	C4	C7	H21	109.815
C4	C7	H22	110.218	C5	C2	H8	108.529
C5	C2	H9	110.525	C6	C3	H10	108.529
C6	C3	H11	110.525	C7	C4	H12	108.529
C7	C4	H13	110.525	H8	C2	H9	106.594
H10	C3	H11	106.594	H12	C4	H13	106.594
H14	C5	H15	108.170	H14	C5	H16	107.704
H15	C5	H16	108.853	H17	C6	H18	108.170
H17	C6	H19	107.704	H18	C6	H19	108.853
H20	C7	H21	108.170	H20	C7	H22	107.704
H21	C7	H22	108.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)