CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-52.312420
Energy at 298.15K	-52.329723
HF Energy	-51.337705
Nuclear repulsion energy	192.576036

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3025	45.61
2	A	3158	3009	10.18
3	A	3127	2979	1.14
4	A	3066	2921	7.04
5	A	2978	2838	210.81
6	A	1548	1475	12.41
7	A	1526	1454	0.53
8	A	1523	1451	1.73
9	A	1447	1378	18.02
10	A	1420	1353	0.90
11	A	1328	1265	5.64
12	A	1192	1136	9.67
13	A	1105	1053	1.07
14	A	1046	997	9.45
15	A	822	783	0.65
16	A	763	727	11.63
17	A	455	434	3.20
18	A	309	294	0.64
19	A	204	195	0.58
20	A	113	108	0.01
21	E	3177	3027	35.11
21	E	3177	3027	35.11
22	E	3161	3011	51.64
22	E	3161	3011	51.64
23	E	3127	2980	26.40
23	E	3127	2980	26.40
24	E	3066	2921	34.31
24	E	3066	2921	34.31
25	E	2969	2829	13.60
25	E	2969	2829	13.60
26	E	1546	1473	6.96
26	E	1546	1473	6.96
27	E	1535	1462	1.82
27	E	1535	1462	1.82
28	E	1520	1449	2.86
28	E	1520	1449	2.86
29	E	1445	1377	19.02
29	E	1445	1377	19.02
30	E	1407	1340	9.57
30	E	1407	1340	9.57
31	E	1341	1278	17.66
31	E	1341	1278	17.66
32	E	1254	1195	16.54
32	E	1254	1195	16.54
33	E	1122	1069	10.12
33	E	1122	1069	10.12
34	E	1105	1053	21.01
34	E	1105	1053	21.01
35	E	940	896	1.73
35	E	940	896	1.73
36	E	803	765	2.13
36	E	803	765	2.13
37	E	478	455	2.26
37	E	478	455	2.26
38	E	323	308	0.44
38	E	323	308	0.44
39	E	219	209	0.07
39	E	219	209	0.07
40	E	98	94	0.21
40	E	98	94	0.21

Unscaled Zero Point Vibrational Energy (zpe) 45787.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 43626.7 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 MP2/CEP-121G*

A	B	C
0.07643	0.07643	0.04400

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.023
C2	0.330	1.359	-0.456
C3	1.012	-0.965	-0.456
C4	-1.341	-0.394	-0.456
C5	-0.280	2.446	0.439
C6	2.259	-0.981	0.439
C7	-1.979	-1.466	0.439
H8	1.419	1.468	-0.440
H9	0.008	1.493	-1.508
H10	0.562	-1.963	-0.440
H11	1.289	-0.753	-1.508
H12	-1.981	0.495	-0.440
H13	-1.297	-0.740	-1.508
H14	-1.373	2.390	0.459
H15	0.088	2.326	1.462
H16	0.000	3.442	0.074
H17	2.757	-0.006	0.459
H18	1.971	-1.239	1.462
H19	2.981	-1.721	0.074
H20	-1.384	-2.385	0.459
H21	-2.058	-1.087	1.462
H22	-2.981	-1.721	0.074

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		1.4777	1.4777	1.4777	2.4972	2.4972	2.4972	2.0940	2.1381	2.0940	2.1381	2.0940	2.1381	2.7911	2.7368	3.4420	2.7911	2.7368	3.4420	2.7911	2.7368	3.4420
C2	1.4777		2.4214	2.4214	1.5349	3.1610	3.7557	1.0952	1.1083	3.3300	2.5468	2.4672	2.8556	2.1912	2.1619	2.1746	2.9306	3.6218	4.0975	4.2169	3.9195	4.5521
C3	1.4777	2.4214		2.4214	3.7557	1.5349	3.1610	2.4672	2.8556	1.0952	1.1083	3.3300	2.5468	4.2169	3.9195	4.5521	2.1912	2.1619	2.1746	2.9306	3.6218	4.0975
C4	1.4777	2.4214	2.4214		3.1610	3.7557	1.5349	3.3300	2.5468	2.4672	2.8556	1.0952	1.1083	2.9306	3.6218	4.0975	4.2169	3.9195	4.5521	2.1912	2.1619	2.1746
C5	2.4972	1.5349	3.7557	3.1610		4.2648	4.2648	2.1489	2.1867	4.5746	4.0606	2.7339	3.8695	1.0947	1.0941	1.0965	3.9035	4.4377	5.3038	4.9553	4.0858	4.9790
C6	2.4972	3.1610	1.5349	3.7557	4.2648		4.2648	2.7339	3.8695	2.1489	2.1867	4.5746	4.0606	4.9553	4.0858	4.9790	1.0947	1.0941	1.0965	3.9035	4.4377	5.3038
C7	2.4972	3.7557	3.1610	1.5349	4.2648	4.2648		4.5746	4.0606	2.7339	3.8695	2.1489	2.1867	3.9035	4.4377	5.3038	4.9553	4.0858	4.9790	1.0947	1.0941	1.0965
H8	2.0940	1.0952	2.4672	3.3300	2.1489	2.7339	4.5746		1.7698	3.5371	2.4681	3.5371	3.6594	3.0752	2.4757	2.4846	2.1841	3.3545	3.5878	4.8486	4.7163	5.4584
H9	2.1381	1.1083	2.8556	2.5468	2.1867	3.8695	4.0606	1.7698		3.6594	2.5857	2.4681	2.5857	2.5651	3.0857	2.5100	3.6972	4.4872	4.6547	4.5647	4.4436	4.6649
H10	2.0940	3.3300	1.0952	2.4672	4.5746	2.1489	2.7339	3.5371	3.6594		1.7698	3.5371	2.4681	4.8486	4.7163	5.4584	3.0752	2.4757	2.4846	2.1841	3.3545	3.5878
H11	2.1381	2.5468	1.1083	2.8556	4.0606	2.1867	3.8695	2.4681	2.5857	1.7698		3.6594	2.5857	4.5647	4.4437	4.6649	2.5651	3.0857	2.5100	3.6972	4.4872	4.6547
H12	2.0940	2.4672	3.3300	1.0952	2.7339	4.5746	2.1489	3.5371	2.4681	3.5371	3.6594		1.7698	2.1841	3.3545	3.5878	4.8486	4.7163	5.4584	3.0752	2.4757	2.4846
H13	2.1381	2.8556	2.5468	1.1083	3.8695	4.0606	2.1867	3.6594	2.5857	2.4681	2.5857	1.7698		3.6972	4.4872	4.6547	4.5647	4.4436	4.6649	2.5651	3.0857	2.5100
H14	2.7911	2.1912	4.2169	2.9306	1.0947	4.9553	3.9035	3.0752	2.5651	4.8486	4.5647	2.1841	3.6972		1.7737	1.7716	4.7750	5.0360	6.0006	4.7750	3.6838	4.4310
H15	2.7368	2.1619	3.9195	3.6218	1.0941	4.0858	4.4377	2.4757	3.0857	4.7163	4.4437	3.3545	4.4872	1.7737		1.7831	3.6838	4.0316	5.1646	5.0360	4.0316	5.2647
H16	3.4420	2.1746	4.5521	4.0975	1.0965	4.9790	5.3038	2.4846	2.5100	5.4584	4.6649	3.5878	4.6547	1.7716	1.7831		4.4310	5.2647	5.9611	6.0006	5.1646	5.9611
H17	2.7911	2.9306	2.1912	4.2169	3.9035	1.0947	4.9553	2.1841	3.6972	3.0752	2.5651	4.8486	4.5647	4.7750	3.6838	4.4310		1.7737	1.7716	4.7750	5.0360	6.0006
H18	2.7368	3.6218	2.1619	3.9195	4.4377	1.0941	4.0858	3.3545	4.4872	2.4757	3.0857	4.7163	4.4436	5.0360	4.0316	5.2647	1.7737		1.7831	3.6838	4.0316	5.1646
H19	3.4420	4.0975	2.1746	4.5521	5.3038	1.0965	4.9790	3.5878	4.6547	2.4846	2.5100	5.4584	4.6649	6.0006	5.1646	5.9611	1.7716	1.7831		4.4310	5.2647	5.9611
H20	2.7911	4.2169	2.9306	2.1912	4.9553	3.9035	1.0947	4.8486	4.5647	2.1841	3.6972	3.0752	2.5651	4.7750	5.0360	6.0006	4.7750	3.6838	4.4310		1.7737	1.7716
H21	2.7368	3.9195	3.6218	2.1619	4.0858	4.4377	1.0941	4.7163	4.4436	3.3545	4.4872	2.4757	3.0857	3.6838	4.0316	5.1646	5.0360	4.0316	5.2647	1.7737		1.7831
H22	3.4420	4.5521	4.0975	2.1746	4.9790	5.3038	1.0965	5.4584	4.6649	3.5878	4.6547	2.4846	2.5100	4.4310	5.2647	5.9611	6.0006	5.1646	5.9611	1.7716	1.7831

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.967	N1	C2	H8	108.037
N1	C2	H9	110.734	N1	C3	C6	111.967
N1	C3	H10	108.037	N1	C3	H11	110.734
N1	C4	C7	111.967	N1	C4	H12	108.037
N1	C4	H13	110.734	C2	N1	C3	110.037
C2	N1	C4	110.037	C2	C5	H14	111.784
C2	C5	H15	109.496	C2	C5	H16	110.357
C3	N1	C4	110.037	C3	C6	H17	111.784
C3	C6	H18	109.496	C3	C6	H19	110.357
C4	C7	H20	111.784	C4	C7	H21	109.496
C4	C7	H22	110.357	C5	C2	H8	108.428
C5	C2	H9	110.609	C6	C3	H10	108.428
C6	C3	H11	110.609	C7	C4	H12	108.428
C7	C4	H13	110.609	H8	C2	H9	106.870
H10	C3	H11	106.870	H12	C4	H13	106.870
H14	C5	H15	108.257	H14	C5	H16	107.900
H15	C5	H16	108.976	H17	C6	H18	108.257
H17	C6	H19	107.900	H18	C6	H19	108.977
H20	C7	H21	108.257	H20	C7	H22	107.900
H21	C7	H22	108.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)