CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-292.310978
Energy at 298.15K	-292.328083
HF Energy	-292.310978
Nuclear repulsion energy	336.302416

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3011	54.74
2	A	3131	2995	1.20
3	A	3100	2966	0.15
4	A	3060	2927	8.38
5	A	2945	2817	202.19
6	A	1539	1473	9.97
7	A	1517	1451	1.86
8	A	1510	1444	0.69
9	A	1443	1380	15.17
10	A	1420	1358	0.02
11	A	1332	1274	2.82
12	A	1181	1130	10.77
13	A	1101	1053	3.13
14	A	1043	998	6.77
15	A	818	782	0.05
16	A	761	728	11.16
17	A	436	417	3.24
18	A	304	291	1.16
19	A	192	183	0.74
20	A	94	90	0.01
21	E	3147	3011	20.62
21	E	3147	3011	20.63
22	E	3134	2998	66.70
22	E	3134	2998	66.70
23	E	3100	2965	22.08
23	E	3100	2965	22.08
24	E	3060	2927	28.91
24	E	3060	2927	28.91
25	E	2934	2807	19.01
25	E	2934	2807	19.01
26	E	1535	1468	4.77
26	E	1535	1468	4.77
27	E	1525	1459	1.73
27	E	1525	1459	1.73
28	E	1510	1444	1.73
28	E	1510	1444	1.73
29	E	1439	1376	22.91
29	E	1439	1376	22.91
30	E	1408	1347	5.60
30	E	1408	1347	5.60
31	E	1343	1285	26.01
31	E	1343	1285	26.01
32	E	1252	1198	22.54
32	E	1252	1198	22.54
33	E	1114	1066	13.85
33	E	1114	1066	13.85
34	E	1105	1057	18.07
34	E	1105	1057	18.07
35	E	942	901	0.93
35	E	942	901	0.93
36	E	806	771	3.71
36	E	806	771	3.71
37	E	476	455	2.53
37	E	476	455	2.53
38	E	313	299	0.33
38	E	313	299	0.33
39	E	217	208	0.03
39	E	217	208	0.03
40	E	86	83	0.20
40	E	86	83	0.20

Unscaled Zero Point Vibrational Energy (zpe) 45477.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43508.3 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 B3PW91/6-31G*

A	B	C
0.07699	0.07699	0.04422

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.015
C2	-0.330	1.358	0.443
C3	-1.011	-0.965	0.443
C4	1.341	-0.394	0.443
C5	0.303	2.433	-0.435
C6	-2.258	-0.954	-0.435
C7	1.955	-1.479	-0.435
H8	-1.418	1.473	0.393
H9	-0.056	1.523	1.505
H10	-0.566	-1.964	0.393
H11	-1.291	-0.810	1.505
H12	1.984	0.492	0.393
H13	1.347	-0.713	1.505
H14	1.398	2.398	-0.411
H15	-0.013	2.305	-1.475
H16	0.000	3.430	-0.096
H17	-2.776	0.012	-0.411
H18	-1.990	-1.164	-1.475
H19	-2.971	-1.715	-0.096
H20	1.378	-2.410	-0.411
H21	2.003	-1.141	-1.475
H22	2.971	-1.715	-0.096

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		1.4619	1.4619	1.4619	2.4923	2.4923	2.4923	2.0789	2.1318	2.0789	2.1318	2.0789	2.1318	2.8080	2.7449	3.4321	2.8080	2.7449	3.4321	2.8080	2.7449	3.4321
C2	1.4619		2.4208	2.4208	1.5252	3.1362	3.7471	1.0953	1.1088	3.3312	2.5985	2.4714	2.8686	2.1898	2.1630	2.1665	2.9197	3.5776	4.0880	4.2238	3.9206	4.5421
C3	1.4619	2.4208		2.4208	3.7471	1.5252	3.1362	2.4714	2.8686	1.0953	1.1088	3.3312	2.5985	4.2238	3.9206	4.5421	2.1898	2.1630	2.1665	2.9197	3.5776	4.0880
C4	1.4619	2.4208	2.4208		3.1362	3.7471	1.5252	3.3312	2.5985	2.4714	2.8686	1.0953	1.1088	2.9197	3.5776	4.0880	4.2238	3.9206	4.5421	2.1898	2.1630	2.1665
C5	2.4923	1.5252	3.7471	3.1362		4.2460	4.2460	2.1373	2.1725	4.5577	4.1010	2.6979	3.8405	1.0957	1.0948	1.0963	3.9165	4.3904	5.2949	4.9600	4.0921	4.9432
C6	2.4923	3.1362	1.5252	3.7471	4.2460		4.2460	2.6979	3.8405	2.1373	2.1725	4.5577	4.1010	4.9600	4.0921	4.9432	1.0957	1.0948	1.0963	3.9165	4.3904	5.2949
C7	2.4923	3.7471	3.1362	1.5252	4.2460	4.2460		4.5577	4.1010	2.6979	3.8405	2.1373	2.1725	3.9165	4.3904	5.2949	4.9600	4.0921	4.9432	1.0957	1.0948	1.0963
H8	2.0789	1.0953	2.4714	3.3312	2.1373	2.6979	4.5577		1.7593	3.5407	2.5423	3.5407	3.6958	3.0709	2.4812	2.4662	2.1501	3.2814	3.5794	4.8509	4.6930	5.4462
H9	2.1318	1.1088	2.8686	2.5985	2.1725	3.8405	4.1010	1.7593		3.6958	2.6397	2.5423	2.6397	2.5593	3.0817	2.4911	3.6540	4.4546	4.6419	4.6034	4.4968	4.7129
H10	2.0789	3.3312	1.0953	2.4714	4.5577	2.1373	2.6979	3.5407	3.6958		1.7593	3.5407	2.5423	4.8509	4.6930	5.4462	3.0709	2.4812	2.4662	2.1501	3.2814	3.5794
H11	2.1318	2.5985	1.1088	2.8686	4.1010	2.1725	3.8405	2.5423	2.6397	1.7593		3.6958	2.6397	4.6034	4.4968	4.7129	2.5593	3.0817	2.4911	3.6540	4.4546	4.6419
H12	2.0789	2.4714	3.3312	1.0953	2.6979	4.5577	2.1373	3.5407	2.5423	3.5407	3.6958		1.7593	2.1501	3.2814	3.5794	4.8509	4.6930	5.4462	3.0709	2.4812	2.4662
H13	2.1318	2.8686	2.5985	1.1088	3.8405	4.1010	2.1725	3.6958	2.6397	2.5423	2.6397	1.7593		3.6540	4.4546	4.6419	4.6034	4.4968	4.7129	2.5593	3.0817	2.4911
H14	2.8080	2.1898	4.2238	2.9197	1.0957	4.9600	3.9165	3.0709	2.5593	4.8509	4.6034	2.1501	3.6540		1.7698	1.7661	4.8074	5.0296	6.0084	4.8074	3.7450	4.4147
H15	2.7449	2.1630	3.9206	3.5776	1.0948	4.0921	4.3904	2.4812	3.0817	4.6930	4.4968	3.2814	4.4546	1.7698		1.7797	3.7450	3.9930	5.1782	5.0296	3.9930	5.1932
H16	3.4321	2.1665	4.5421	4.0880	1.0963	4.9432	5.2949	2.4662	2.4911	5.4462	4.7129	3.5794	4.6419	1.7661	1.7797		4.4147	5.1932	5.9415	6.0084	5.1782	5.9415
H17	2.8080	2.9197	2.1898	4.2238	3.9165	1.0957	4.9600	2.1501	3.6540	3.0709	2.5593	4.8509	4.6034	4.8074	3.7450	4.4147		1.7698	1.7661	4.8074	5.0296	6.0084
H18	2.7449	3.5776	2.1630	3.9206	4.3904	1.0948	4.0921	3.2814	4.4546	2.4812	3.0817	4.6930	4.4968	5.0296	3.9930	5.1932	1.7698		1.7797	3.7450	3.9930	5.1782
H19	3.4321	4.0880	2.1665	4.5421	5.2949	1.0963	4.9432	3.5794	4.6419	2.4662	2.4911	5.4462	4.7129	6.0084	5.1782	5.9415	1.7661	1.7797		4.4147	5.1932	5.9415
H20	2.8080	4.2238	2.9197	2.1898	4.9600	3.9165	1.0957	4.8509	4.6034	2.1501	3.6540	3.0709	2.5593	4.8074	5.0296	6.0084	4.8074	3.7450	4.4147		1.7698	1.7661
H21	2.7449	3.9206	3.5776	2.1630	4.0921	4.3904	1.0948	4.6930	4.4968	3.2814	4.4546	2.4812	3.0817	3.7450	3.9930	5.1782	5.0296	3.9930	5.1932	1.7698		1.7797
H22	3.4321	4.5421	4.0880	2.1665	4.9432	5.2949	1.0963	5.4462	4.7129	3.5794	4.6419	2.4662	2.4911	4.4147	5.1932	5.9415	6.0084	5.1782	5.9415	1.7661	1.7797

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.078	N1	C2	H8	107.909
N1	C2	H9	111.298	N1	C3	C6	113.078
N1	C3	H10	107.909	N1	C3	H11	111.298
N1	C4	C7	113.078	N1	C4	H12	107.909
N1	C4	H13	111.298	C2	N1	C3	111.776
C2	N1	C4	111.776	C2	C5	H14	112.309
C2	C5	H15	110.217	C2	C5	H16	110.402
C3	N1	C4	111.776	C3	C6	H17	112.309
C3	C6	H18	110.217	C3	C6	H19	110.402
C4	C7	H20	112.309	C4	C7	H21	110.217
C4	C7	H22	110.402	C5	C2	H8	108.176
C5	C2	H9	110.133	C6	C3	H10	108.176
C6	C3	H11	110.133	C7	C4	H12	108.176
C7	C4	H13	110.133	H8	C2	H9	105.916
H10	C3	H11	105.916	H12	C4	H13	105.916
H14	C5	H15	107.795	H14	C5	H16	107.356
H15	C5	H16	108.632	H17	C6	H18	107.795
H17	C6	H19	107.356	H18	C6	H19	108.632
H20	C7	H21	107.795	H20	C7	H22	107.356
H21	C7	H22	108.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.374
2	C	-0.175
3	C	-0.175
4	C	-0.175
5	C	-0.505
6	C	-0.505
7	C	-0.505
8	H	0.163
9	H	0.136
10	H	0.163
11	H	0.136
12	H	0.163
13	H	0.136
14	H	0.167
15	H	0.178
16	H	0.162
17	H	0.167
18	H	0.178
19	H	0.162
20	H	0.167
21	H	0.178
22	H	0.162

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	0.548	0.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.676	0.000	0.000
y	0.000	-45.676	0.000
z	0.000	0.000	-48.020

Traceless
	x	y	z
x	1.172	0.000	0.000
y	0.000	1.172	0.000
z	0.000	0.000	-2.344

Polar
3z²-r²	-4.688
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	11.448	0.000	0.000
y	0.000	11.448	0.000
z	0.000	0.000	9.611

<r²> (average value of r²) Å²

<r²>	287.475
(<r²>)^1/2	16.955

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)