CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-292.340697
Energy at 298.15K	-292.357585
HF Energy	-292.340697
Nuclear repulsion energy	335.726824

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3009	61.75
2	A	3045	2998	4.27
3	A	3024	2978	0.00
4	A	2981	2935	13.02
5	A	2856	2812	260.75
6	A	1483	1461	10.51
7	A	1461	1439	2.40
8	A	1455	1433	0.41
9	A	1384	1363	17.13
10	A	1377	1356	0.52
11	A	1294	1275	6.27
12	A	1144	1126	10.79
13	A	1066	1050	2.43
14	A	1001	986	6.69
15	A	796	784	0.03
16	A	728	717	12.69
17	A	431	424	2.63
18	A	296	292	1.21
19	A	179	176	0.83
20	A	77	76	0.01
21	E	3057	3010	39.49
21	E	3057	3010	39.39
22	E	3048	3001	56.43
22	E	3048	3001	56.41
23	E	3022	2975	13.20
23	E	3022	2975	13.12
24	E	2980	2934	39.27
24	E	2980	2934	39.20
25	E	2842	2798	29.25
25	E	2842	2798	29.25
26	E	1479	1456	5.20
26	E	1479	1456	5.20
27	E	1470	1447	1.32
27	E	1470	1447	1.31
28	E	1455	1433	1.44
28	E	1455	1433	1.45
29	E	1384	1363	15.72
29	E	1384	1363	15.71
30	E	1366	1345	2.46
30	E	1366	1345	2.46
31	E	1295	1275	20.19
31	E	1295	1275	20.20
32	E	1205	1187	22.33
32	E	1205	1187	22.32
33	E	1077	1060	4.66
33	E	1077	1060	4.66
34	E	1056	1039	37.15
34	E	1056	1039	37.18
35	E	907	893	1.78
35	E	907	893	1.78
36	E	786	774	3.80
36	E	786	774	3.80
37	E	468	461	1.75
37	E	468	461	1.75
38	E	305	300	0.30
38	E	305	300	0.30
39	E	204	201	0.03
39	E	204	201	0.03
40	E	73	72	0.20
40	E	73	72	0.20

Unscaled Zero Point Vibrational Energy (zpe) 44043.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 43370.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.07672	0.07672	0.04393

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	-0.339	1.362	0.438
C3	-1.010	-0.974	0.438
C4	1.349	-0.387	0.438
C5	0.305	2.441	-0.429
C6	-2.267	-0.957	-0.429
C7	1.962	-1.484	-0.429
H8	-1.425	1.472	0.379
H9	-0.071	1.517	1.503
H10	-0.562	-1.970	0.379
H11	-1.278	-0.820	1.503
H12	1.987	0.498	0.379
H13	1.349	-0.697	1.503
H14	1.398	2.402	-0.395
H15	-0.004	2.322	-1.472
H16	0.000	3.436	-0.085
H17	-2.779	0.010	-0.395
H18	-2.009	-1.164	-1.472
H19	-2.975	-1.718	-0.085
H20	1.381	-2.411	-0.395
H21	2.013	-1.157	-1.472
H22	2.975	-1.718	-0.085

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		1.4674	1.4674	1.4674	2.4988	2.4988	2.4988	2.0821	2.1304	2.0821	2.1304	2.0821	2.1304	2.8079	2.7537	3.4368	2.8079	2.7537	3.4368	2.8079	2.7537	3.4368
C2	1.4674		2.4302	2.4302	1.5272	3.1375	3.7610	1.0936	1.1087	3.3398	2.6026	2.4819	2.8672	2.1888	2.1641	2.1655	2.9112	3.5802	4.0875	4.2292	3.9400	4.5540
C3	1.4674	2.4302		2.4302	3.7610	1.5272	3.1375	2.4819	2.8672	1.0936	1.1087	3.3398	2.6026	4.2292	3.9400	4.5540	2.1888	2.1641	2.1655	2.9112	3.5802	4.0875
C4	1.4674	2.4302	2.4302		3.1375	3.7610	1.5272	3.3398	2.6026	2.4819	2.8672	1.0936	1.1087	2.9112	3.5802	4.0875	4.2292	3.9400	4.5540	2.1888	2.1641	2.1655
C5	2.4988	1.5272	3.7610	3.1375		4.2611	4.2611	2.1412	2.1743	4.5679	4.1075	2.6945	3.8307	1.0944	1.0942	1.0956	3.9270	4.4089	5.3079	4.9706	4.1176	4.9546
C6	2.4988	3.1375	1.5272	3.7610	4.2611		4.2611	2.6945	3.8307	2.1412	2.1743	4.5679	4.1075	4.9706	4.1176	4.9546	1.0944	1.0942	1.0956	3.9270	4.4089	5.3079
C7	2.4988	3.7610	3.1375	1.5272	4.2611	4.2611		4.5679	4.1075	2.6945	3.8307	2.1412	2.1743	3.9270	4.4089	5.3079	4.9706	4.1176	4.9546	1.0944	1.0942	1.0956
H8	2.0821	1.0936	2.4819	3.3398	2.1412	2.6945	4.5679		1.7606	3.5488	2.5565	3.5488	3.6966	3.0710	2.4835	2.4700	2.1376	3.2737	3.5768	4.8532	4.7072	5.4547
H9	2.1304	1.1087	2.8672	2.6026	2.1743	3.8307	4.1075	1.7606		3.6966	2.6302	2.5565	2.6302	2.5571	3.0825	2.4912	3.6340	4.4491	4.6283	4.5976	4.5101	4.7180
H10	2.0821	3.3398	1.0936	2.4819	4.5679	2.1412	2.6945	3.5488	3.6966		1.7606	3.5488	2.5565	4.8532	4.7072	5.4547	3.0710	2.4835	2.4700	2.1376	3.2737	3.5768
H11	2.1304	2.6026	1.1087	2.8672	4.1075	2.1743	3.8307	2.5565	2.6302	1.7606		3.6966	2.6302	4.5976	4.5101	4.7180	2.5571	3.0825	2.4912	3.6340	4.4491	4.6283
H12	2.0821	2.4819	3.3398	1.0936	2.6945	4.5679	2.1412	3.5488	2.5565	3.5488	3.6966		1.7606	2.1376	3.2737	3.5768	4.8532	4.7072	5.4547	3.0710	2.4835	2.4700
H13	2.1304	2.8672	2.6026	1.1087	3.8307	4.1075	2.1743	3.6966	2.6302	2.5565	2.6302	1.7606		3.6340	4.4491	4.6283	4.5976	4.5101	4.7180	2.5571	3.0825	2.4912
H14	2.8079	2.1888	4.2292	2.9112	1.0944	4.9706	3.9270	3.0710	2.5571	4.8532	4.5976	2.1376	3.6340		1.7699	1.7661	4.8130	5.0478	6.0158	4.8130	3.7691	4.4220
H15	2.7537	2.1641	3.9400	3.5802	1.0942	4.1176	4.4089	2.4835	3.0825	4.7072	4.5101	3.2737	4.4491	1.7699		1.7793	3.7691	4.0212	5.2030	5.0478	4.0212	5.2075
H16	3.4368	2.1655	4.5540	4.0875	1.0956	4.9546	5.3079	2.4700	2.4912	5.4547	4.7180	3.5768	4.6283	1.7661	1.7793		4.4220	5.2075	5.9506	6.0158	5.2030	5.9506
H17	2.8079	2.9112	2.1888	4.2292	3.9270	1.0944	4.9706	2.1376	3.6340	3.0710	2.5571	4.8532	4.5976	4.8130	3.7691	4.4220		1.7699	1.7661	4.8130	5.0478	6.0158
H18	2.7537	3.5802	2.1641	3.9400	4.4089	1.0942	4.1176	3.2737	4.4491	2.4835	3.0825	4.7072	4.5101	5.0478	4.0212	5.2075	1.7699		1.7793	3.7691	4.0212	5.2030
H19	3.4368	4.0875	2.1655	4.5540	5.3079	1.0956	4.9546	3.5768	4.6283	2.4700	2.4912	5.4547	4.7180	6.0158	5.2030	5.9506	1.7661	1.7793		4.4220	5.2075	5.9506
H20	2.8079	4.2292	2.9112	2.1888	4.9706	3.9270	1.0944	4.8532	4.5976	2.1376	3.6340	3.0710	2.5571	4.8130	5.0478	6.0158	4.8130	3.7691	4.4220		1.7699	1.7661
H21	2.7537	3.9400	3.5802	2.1641	4.1176	4.4089	1.0942	4.7072	4.5101	3.2737	4.4491	2.4835	3.0825	3.7691	4.0212	5.2030	5.0478	4.0212	5.2075	1.7699		1.7793
H22	3.4368	4.5540	4.0875	2.1655	4.9546	5.3079	1.0956	5.4547	4.7180	3.5768	4.6283	2.4700	2.4912	4.4220	5.2075	5.9506	6.0158	5.2030	5.9506	1.7661	1.7793

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.105	N1	C2	H8	107.891
N1	C2	H9	110.810	N1	C3	C6	113.105
N1	C3	H10	107.891	N1	C3	H11	110.810
N1	C4	C7	113.105	N1	C4	H12	107.891
N1	C4	H13	110.810	C2	N1	C3	111.803
C2	N1	C4	111.803	C2	C5	H14	112.163
C2	C5	H15	110.202	C2	C5	H16	110.231
C3	N1	C4	111.803	C3	C6	H17	112.163
C3	C6	H18	110.202	C3	C6	H19	110.231
C4	C7	H20	112.163	C4	C7	H21	110.202
C4	C7	H22	110.231	C5	C2	H8	108.438
C5	C2	H9	110.147	C6	C3	H10	108.438
C6	C3	H11	110.147	C7	C4	H12	108.438
C7	C4	H13	110.147	H8	C2	H9	106.155
H10	C3	H11	106.155	H12	C4	H13	106.155
H14	C5	H15	107.936	H14	C5	H16	107.498
H15	C5	H16	108.698	H17	C6	H18	107.936
H17	C6	H19	107.498	H18	C6	H19	108.698
H20	C7	H21	107.936	H20	C7	H22	107.498
H21	C7	H22	108.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.347
2	C	-0.180
3	C	-0.180
4	C	-0.180
5	C	-0.546
6	C	-0.546
7	C	-0.546
8	H	0.227
9	H	0.066
10	H	0.227
11	H	0.066
12	H	0.227
13	H	0.066
14	H	0.149
15	H	0.134
16	H	0.033
17	H	0.149
18	H	0.134
19	H	0.033
20	H	0.149
21	H	0.134
22	H	0.033

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	0.458	0.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.097	0.000	0.000
y	0.000	-47.097	0.000
z	0.000	0.000	-49.827

Traceless
	x	y	z
x	1.365	0.000	0.000
y	0.000	1.365	0.000
z	0.000	0.000	-2.730

Polar
3z²-r²	-5.460
x²-y²	0.000
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	14.434	0.001	-0.000
y	0.001	14.431	0.001
z	-0.000	0.001	12.819

<r²> (average value of r²) Å²

<r²>	289.590
(<r²>)^1/2	17.017

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)