CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-292.336079
Energy at 298.15K	-292.353108
HF Energy	-292.336079
Nuclear repulsion energy	336.620815

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3014	48.36
2	A	3121	3000	0.29
3	A	3083	2964	0.10
4	A	3046	2929	9.24
5	A	2929	2816	184.10
6	A	1508	1450	10.14
7	A	1484	1426	2.30
8	A	1476	1419	0.17
9	A	1416	1362	13.78
10	A	1394	1340	1.01
11	A	1314	1263	2.98
12	A	1167	1122	10.82
13	A	1085	1043	2.42
14	A	1037	997	7.02
15	A	807	775	0.01
16	A	754	725	9.06
17	A	430	414	2.82
18	A	298	287	1.07
19	A	183	176	0.60
20	A	89	85	0.01
21	E	3135	3014	16.22
21	E	3135	3014	16.22
22	E	3123	3003	58.86
22	E	3123	3003	58.85
23	E	3084	2965	21.69
23	E	3084	2965	21.68
24	E	3046	2928	26.11
24	E	3046	2928	26.11
25	E	2919	2806	18.84
25	E	2919	2806	18.84
26	E	1502	1444	3.98
26	E	1502	1444	3.98
27	E	1492	1435	2.00
27	E	1492	1435	2.00
28	E	1477	1420	1.00
28	E	1477	1420	1.00
29	E	1410	1355	22.77
29	E	1410	1355	22.78
30	E	1385	1331	2.11
30	E	1385	1331	2.11
31	E	1325	1274	25.76
31	E	1325	1274	25.76
32	E	1240	1192	22.46
32	E	1240	1192	22.46
33	E	1103	1061	22.62
33	E	1103	1061	22.62
34	E	1094	1052	6.60
34	E	1094	1052	6.61
35	E	932	896	0.83
35	E	932	896	0.83
36	E	795	764	3.35
36	E	795	764	3.35
37	E	472	454	2.19
37	E	472	454	2.19
38	E	307	295	0.31
38	E	307	295	0.31
39	E	211	203	0.02
39	E	211	203	0.02
40	E	84	81	0.18
40	E	84	81	0.18

Unscaled Zero Point Vibrational Energy (zpe) 45013.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 43275.7 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 B3PW91/6-31G(2df,p)

A	B	C
0.07715	0.07715	0.04425

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.015
C2	-0.330	1.356	0.440
C3	-1.010	-0.964	0.440
C4	1.339	-0.393	0.440
C5	0.309	2.431	-0.432
C6	-2.260	-0.948	-0.432
C7	1.951	-1.483	-0.432
H8	-1.417	1.472	0.384
H9	-0.062	1.522	1.503
H10	-0.566	-1.963	0.384
H11	-1.287	-0.815	1.503
H12	1.983	0.491	0.384
H13	1.349	-0.707	1.503
H14	1.403	2.401	-0.396
H15	0.005	2.304	-1.475
H16	0.000	3.427	-0.097
H17	-2.780	0.014	-0.396
H18	-1.998	-1.147	-1.475
H19	-2.968	-1.713	-0.097
H20	1.378	-2.415	-0.396
H21	1.993	-1.157	-1.475
H22	2.968	-1.713	-0.097

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		1.4589	1.4589	1.4589	2.4914	2.4914	2.4914	2.0761	2.1287	2.0761	2.1287	2.0761	2.1287	2.8105	2.7442	3.4286	2.8105	2.7442	3.4286	2.8105	2.7442	3.4286
C2	1.4589		2.4175	2.4175	1.5246	3.1299	3.7451	1.0947	1.1082	3.3281	2.5996	2.4700	2.8642	2.1888	2.1630	2.1643	2.9163	3.5665	4.0829	4.2233	3.9212	4.5370
C3	1.4589	2.4175		2.4175	3.7451	1.5246	3.1299	2.4700	2.8642	1.0947	1.1082	3.3281	2.5996	4.2233	3.9212	4.5370	2.1888	2.1630	2.1643	2.9163	3.5665	4.0829
C4	1.4589	2.4175	2.4175		3.1299	3.7451	1.5246	3.3281	2.5996	2.4700	2.8642	1.0947	1.1082	2.9163	3.5665	4.0829	4.2233	3.9212	4.5370	2.1888	2.1630	2.1643
C5	2.4914	1.5246	3.7451	3.1299		4.2449	4.2449	2.1369	2.1701	4.5544	4.1020	2.6895	3.8305	1.0946	1.0938	1.0950	3.9225	4.3837	5.2941	4.9627	4.0982	4.9355
C6	2.4914	3.1299	1.5246	3.7451	4.2449		4.2449	2.6895	3.8305	2.1369	2.1701	4.5544	4.1020	4.9627	4.0982	4.9355	1.0946	1.0938	1.0950	3.9225	4.3837	5.2941
C7	2.4914	3.7451	3.1299	1.5246	4.2449	4.2449		4.5544	4.1020	2.6895	3.8305	2.1369	2.1701	3.9225	4.3837	5.2941	4.9627	4.0982	4.9355	1.0946	1.0938	1.0950
H8	2.0761	1.0947	2.4700	3.3281	2.1369	2.6895	4.5544		1.7572	3.5386	2.5487	3.5386	3.6941	3.0695	2.4847	2.4620	2.1430	3.2645	3.5753	4.8504	4.6896	5.4408
H9	2.1287	1.1082	2.8642	2.5996	2.1701	3.8305	4.1020	1.7572		3.6941	2.6377	2.5487	2.6377	2.5543	3.0798	2.4885	3.6421	4.4428	4.6331	4.6017	4.5015	4.7122
H10	2.0761	3.3281	1.0947	2.4700	4.5544	2.1369	2.6895	3.5386	3.6941		1.7572	3.5386	2.5487	4.8504	4.6896	5.4408	3.0695	2.4847	2.4620	2.1430	3.2645	3.5753
H11	2.1287	2.5996	1.1082	2.8642	4.1020	2.1701	3.8305	2.5487	2.6377	1.7572		3.6941	2.6377	4.6017	4.5015	4.7122	2.5543	3.0798	2.4885	3.6421	4.4428	4.6331
H12	2.0761	2.4700	3.3281	1.0947	2.6895	4.5544	2.1369	3.5386	2.5487	3.5386	3.6941		1.7572	2.1430	3.2645	3.5753	4.8504	4.6896	5.4408	3.0695	2.4847	2.4620
H13	2.1287	2.8642	2.5996	1.1082	3.8305	4.1020	2.1701	3.6941	2.6377	2.5487	2.6377	1.7572		3.6421	4.4428	4.6331	4.6017	4.5015	4.7122	2.5543	3.0798	2.4885
H14	2.8105	2.1888	4.2233	2.9163	1.0946	4.9627	3.9225	3.0695	2.5543	4.8504	4.6017	2.1430	3.6421		1.7681	1.7635	4.8155	5.0314	6.0094	4.8155	3.7637	4.4117
H15	2.7442	2.1630	3.9212	3.5665	1.0938	4.0982	4.3837	2.4847	3.0798	4.6896	4.5015	3.2645	4.4428	1.7681		1.7778	3.7637	3.9906	5.1843	5.0314	3.9906	5.1783
H16	3.4286	2.1643	4.5370	4.0829	1.0950	4.9355	5.2941	2.4620	2.4885	5.4408	4.7122	3.5753	4.6331	1.7635	1.7778		4.4117	5.1783	5.9354	6.0094	5.1843	5.9354
H17	2.8105	2.9163	2.1888	4.2233	3.9225	1.0946	4.9627	2.1430	3.6421	3.0695	2.5543	4.8504	4.6017	4.8155	3.7637	4.4117		1.7681	1.7635	4.8155	5.0314	6.0094
H18	2.7442	3.5665	2.1630	3.9212	4.3837	1.0938	4.0982	3.2645	4.4428	2.4847	3.0798	4.6896	4.5015	5.0314	3.9906	5.1783	1.7681		1.7778	3.7637	3.9906	5.1843
H19	3.4286	4.0829	2.1643	4.5370	5.2941	1.0950	4.9355	3.5753	4.6331	2.4620	2.4885	5.4408	4.7122	6.0094	5.1843	5.9354	1.7635	1.7778		4.4117	5.1783	5.9354
H20	2.8105	4.2233	2.9163	2.1888	4.9627	3.9225	1.0946	4.8504	4.6017	2.1430	3.6421	3.0695	2.5543	4.8155	5.0314	6.0094	4.8155	3.7637	4.4117		1.7681	1.7635
H21	2.7442	3.9212	3.5665	2.1630	4.0982	4.3837	1.0938	4.6896	4.5015	3.2645	4.4428	2.4847	3.0798	3.7637	3.9906	5.1843	5.0314	3.9906	5.1783	1.7681		1.7778
H22	3.4286	4.5370	4.0829	2.1643	4.9355	5.2941	1.0950	5.4408	4.7122	3.5753	4.6331	2.4620	2.4885	4.4117	5.1783	5.9354	6.0094	5.1843	5.9354	1.7635	1.7778

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.221	N1	C2	H8	107.931
N1	C2	H9	111.298	N1	C3	C6	113.221
N1	C3	H10	107.931	N1	C3	H11	111.298
N1	C4	C7	113.221	N1	C4	H12	107.931
N1	C4	H13	111.298	C2	N1	C3	111.897
C2	N1	C4	111.897	C2	C5	H14	112.333
C2	C5	H15	110.313	C2	C5	H16	110.345
C3	N1	C4	111.897	C3	C6	H17	112.332
C3	C6	H18	110.313	C3	C6	H19	110.345
C4	C7	H20	112.332	C4	C7	H21	110.313
C4	C7	H22	110.345	C5	C2	H8	108.219
C5	C2	H9	110.017	C6	C3	H10	108.219
C6	C3	H11	110.017	C7	C4	H12	108.219
C7	C4	H13	110.017	H8	C2	H9	105.813
H10	C3	H11	105.813	H12	C4	H13	105.813
H14	C5	H15	107.788	H14	C5	H16	107.303
H15	C5	H16	108.625	H17	C6	H18	107.788
H17	C6	H19	107.303	H18	C6	H19	108.625
H20	C7	H21	107.788	H20	C7	H22	107.303
H21	C7	H22	108.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.101
2	C	-0.163
3	C	-0.163
4	C	-0.163
5	C	-0.444
6	C	-0.444
7	C	-0.444
8	H	0.123
9	H	0.099
10	H	0.123
11	H	0.099
12	H	0.123
13	H	0.099
14	H	0.139
15	H	0.146
16	H	0.134
17	H	0.139
18	H	0.146
19	H	0.134
20	H	0.139
21	H	0.146
22	H	0.134

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	0.467	0.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.709	0.000	0.000
y	0.000	-45.709	0.000
z	0.000	0.000	-47.764

Traceless
	x	y	z
x	1.028	0.000	0.000
y	0.000	1.028	0.000
z	0.000	0.000	-2.056

Polar
3z²-r²	-4.111
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	11.908	0.000	0.000
y	0.000	11.908	0.000
z	0.000	0.000	9.933

<r²> (average value of r²) Å²

<r²>	287.079
(<r²>)^1/2	16.943

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)