CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-292.331245
Energy at 298.15K	-292.348128
HF Energy	-292.331245
Nuclear repulsion energy	335.703697

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3012	62.38
2	A	3040	3000	4.51
3	A	3018	2979	0.01
4	A	2975	2937	12.87
5	A	2849	2812	258.37
6	A	1485	1466	11.14
7	A	1462	1443	2.40
8	A	1457	1438	0.42
9	A	1383	1365	17.52
10	A	1376	1358	0.05
11	A	1293	1277	6.61
12	A	1143	1128	10.94
13	A	1065	1051	2.70
14	A	1002	989	6.77
15	A	796	786	0.04
16	A	729	720	12.64
17	A	431	426	2.63
18	A	298	294	1.18
19	A	179	177	0.87
20	A	77	76	0.01
21	E	3053	3013	40.88
21	E	3053	3013	40.76
22	E	3043	3004	56.40
22	E	3043	3004	56.45
23	E	3016	2977	13.56
23	E	3016	2977	13.70
24	E	2975	2936	39.98
24	E	2975	2936	39.89
25	E	2834	2798	29.16
25	E	2834	2798	29.16
26	E	1480	1461	5.46
26	E	1480	1461	5.46
27	E	1471	1452	1.31
27	E	1471	1452	1.31
28	E	1457	1438	1.66
28	E	1457	1438	1.68
29	E	1384	1366	15.30
29	E	1384	1366	15.30
30	E	1366	1348	2.33
30	E	1366	1348	2.32
31	E	1294	1277	20.75
31	E	1294	1277	20.75
32	E	1204	1189	22.71
32	E	1204	1189	22.69
33	E	1076	1062	6.07
33	E	1076	1062	6.07
34	E	1057	1043	35.58
34	E	1057	1043	35.62
35	E	907	895	1.65
35	E	907	895	1.65
36	E	785	775	3.66
36	E	785	775	3.66
37	E	469	463	1.73
37	E	469	463	1.73
38	E	305	301	0.31
38	E	305	301	0.31
39	E	205	203	0.03
39	E	205	203	0.03
40	E	74	73	0.21
40	E	74	73	0.21

Unscaled Zero Point Vibrational Energy (zpe) 44009.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 43437.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.07673	0.07673	0.04390

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.005
C2	-0.340	1.360	0.437
C3	-1.008	-0.975	0.437
C4	1.348	-0.386	0.437
C5	0.306	2.442	-0.428
C6	-2.268	-0.956	-0.428
C7	1.962	-1.486	-0.428
H8	-1.427	1.471	0.375
H9	-0.075	1.514	1.503
H10	-0.561	-1.971	0.375
H11	-1.273	-0.822	1.503
H12	1.988	0.500	0.375
H13	1.348	-0.692	1.503
H14	1.399	2.404	-0.390
H15	0.001	2.325	-1.472
H16	0.000	3.436	-0.083
H17	-2.781	0.010	-0.390
H18	-2.014	-1.161	-1.472
H19	-2.976	-1.718	-0.083
H20	1.382	-2.414	-0.390
H21	2.013	-1.163	-1.472
H22	2.976	-1.718	-0.083

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		1.4671	1.4671	1.4671	2.4992	2.4992	2.4992	2.0825	2.1304	2.0825	2.1304	2.0825	2.1304	2.8093	2.7544	3.4374	2.8093	2.7544	3.4374	2.8093	2.7544	3.4374
C2	1.4671		2.4288	2.4288	1.5281	3.1353	3.7617	1.0938	1.1092	3.3394	2.6019	2.4825	2.8633	2.1902	2.1653	2.1668	2.9097	3.5781	4.0858	4.2300	3.9430	4.5545
C3	1.4671	2.4288		2.4288	3.7617	1.5281	3.1353	2.4825	2.8633	1.0938	1.1092	3.3394	2.6019	4.2300	3.9430	4.5545	2.1902	2.1653	2.1668	2.9097	3.5781	4.0858
C4	1.4671	2.4288	2.4288		3.1353	3.7617	1.5281	3.3394	2.6019	2.4825	2.8633	1.0938	1.1092	2.9097	3.5781	4.0858	4.2300	3.9430	4.5545	2.1902	2.1653	2.1668
C5	2.4992	1.5281	3.7617	3.1353		4.2633	4.2633	2.1421	2.1759	4.5689	4.1080	2.6916	3.8254	1.0944	1.0942	1.0956	3.9308	4.4113	5.3103	4.9740	4.1236	4.9555
C6	2.4992	3.1353	1.5281	3.7617	4.2633		4.2633	2.6916	3.8254	2.1421	2.1759	4.5689	4.1080	4.9740	4.1236	4.9555	1.0944	1.0942	1.0956	3.9308	4.4113	5.3103
C7	2.4992	3.7617	3.1353	1.5281	4.2633	4.2633		4.5689	4.1080	2.6916	3.8254	2.1421	2.1759	3.9308	4.4113	5.3103	4.9740	4.1236	4.9555	1.0944	1.0942	1.0956
H8	2.0825	1.0938	2.4825	3.3394	2.1421	2.6916	4.5689		1.7608	3.5498	2.5604	3.5498	3.6948	3.0723	2.4852	2.4709	2.1345	3.2690	3.5753	4.8547	4.7096	5.4557
H9	2.1304	1.1092	2.8633	2.6019	2.1759	3.8254	4.1080	1.7608		3.6948	2.6247	2.5604	2.6247	2.5590	3.0842	2.4933	3.6284	4.4454	4.6228	4.5966	4.5137	4.7188
H10	2.0825	3.3394	1.0938	2.4825	4.5689	2.1421	2.6916	3.5498	3.6948		1.7608	3.5498	2.5604	4.8547	4.7096	5.4557	3.0723	2.4852	2.4709	2.1345	3.2690	3.5753
H11	2.1304	2.6019	1.1092	2.8633	4.1080	2.1759	3.8254	2.5604	2.6247	1.7608		3.6948	2.6247	4.5966	4.5137	4.7188	2.5590	3.0842	2.4933	3.6284	4.4454	4.6228
H12	2.0825	2.4825	3.3394	1.0938	2.6916	4.5689	2.1421	3.5498	2.5604	3.5498	3.6948		1.7608	2.1345	3.2690	3.5753	4.8547	4.7096	5.4557	3.0723	2.4852	2.4709
H13	2.1304	2.8633	2.6019	1.1092	3.8254	4.1080	2.1759	3.6948	2.6247	2.5604	2.6247	1.7608		3.6284	4.4454	4.6228	4.5966	4.5137	4.7188	2.5590	3.0842	2.4933
H14	2.8093	2.1902	4.2300	2.9097	1.0944	4.9740	3.9308	3.0723	2.5590	4.8547	4.5966	2.1345	3.6284		1.7697	1.7657	4.8175	5.0528	6.0188	4.8175	3.7778	4.4240
H15	2.7544	2.1653	3.9430	3.5781	1.0942	4.1236	4.4113	2.4852	3.0842	4.7096	4.5137	3.2690	4.4454	1.7697		1.7790	3.7778	4.0266	5.2093	5.0528	4.0266	5.2081
H16	3.4374	2.1668	4.5545	4.0858	1.0956	4.9555	5.3103	2.4709	2.4933	5.4557	4.7188	3.5753	4.6228	1.7657	1.7790		4.4240	5.2081	5.9518	6.0188	5.2093	5.9518
H17	2.8093	2.9097	2.1902	4.2300	3.9308	1.0944	4.9740	2.1345	3.6284	3.0723	2.5590	4.8547	4.5966	4.8175	3.7778	4.4240		1.7697	1.7657	4.8175	5.0528	6.0188
H18	2.7544	3.5781	2.1653	3.9430	4.4113	1.0942	4.1236	3.2690	4.4454	2.4852	3.0842	4.7096	4.5137	5.0528	4.0266	5.2081	1.7697		1.7790	3.7778	4.0266	5.2093
H19	3.4374	4.0858	2.1668	4.5545	5.3103	1.0956	4.9555	3.5753	4.6228	2.4709	2.4933	5.4557	4.7188	6.0188	5.2093	5.9518	1.7657	1.7790		4.4240	5.2081	5.9518
H20	2.8093	4.2300	2.9097	2.1902	4.9740	3.9308	1.0944	4.8547	4.5966	2.1345	3.6284	3.0723	2.5590	4.8175	5.0528	6.0188	4.8175	3.7778	4.4240		1.7697	1.7657
H21	2.7544	3.9430	3.5781	2.1653	4.1236	4.4113	1.0942	4.7096	4.5137	3.2690	4.4454	2.4852	3.0842	3.7778	4.0266	5.2093	5.0528	4.0266	5.2081	1.7697		1.7790
H22	3.4374	4.5545	4.0858	2.1668	4.9555	5.3103	1.0956	5.4557	4.7188	3.5753	4.6228	2.4709	2.4933	4.4240	5.2081	5.9518	6.0188	5.2093	5.9518	1.7657	1.7790

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.096	N1	C2	H8	107.927
N1	C2	H9	110.803	N1	C3	C6	113.096
N1	C3	H10	107.927	N1	C3	H11	110.803
N1	C4	C7	113.096	N1	C4	H12	107.927
N1	C4	H13	110.803	C2	N1	C3	111.742
C2	N1	C4	111.742	C2	C5	H14	112.209
C2	C5	H15	110.228	C2	C5	H16	110.257
C3	N1	C4	111.742	C3	C6	H17	112.209
C3	C6	H18	110.228	C3	C6	H19	110.257
C4	C7	H20	112.209	C4	C7	H21	110.228
C4	C7	H22	110.257	C5	C2	H8	108.431
C5	C2	H9	110.173	C6	C3	H10	108.430
C6	C3	H11	110.173	C7	C4	H12	108.430
C7	C4	H13	110.173	H8	C2	H9	106.116
H10	C3	H11	106.116	H12	C4	H13	106.116
H14	C5	H15	107.911	H14	C5	H16	107.457
H15	C5	H16	108.660	H17	C6	H18	107.911
H17	C6	H19	107.457	H18	C6	H19	108.660
H20	C7	H21	107.911	H20	C7	H22	107.457
H21	C7	H22	108.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.581
2	C	-0.062
3	C	-0.062
4	C	-0.062
5	C	-0.322
6	C	-0.322
7	C	-0.322
8	H	0.124
9	H	0.103
10	H	0.124
11	H	0.103
12	H	0.124
13	H	0.103
14	H	0.118
15	H	0.121
16	H	0.114
17	H	0.118
18	H	0.121
19	H	0.114
20	H	0.118
21	H	0.121
22	H	0.114

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	0.457	0.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.086	0.000	0.000
y	0.000	-47.086	0.000
z	0.000	0.000	-49.829

Traceless
	x	y	z
x	1.371	0.000	0.000
y	0.000	1.371	0.000
z	0.000	0.000	-2.743

Polar
3z²-r²	-5.486
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	14.290	0.001	-0.000
y	0.001	14.287	0.001
z	-0.000	0.001	12.530

<r²> (average value of r²) Å²

<r²>	289.661
(<r²>)^1/2	17.019

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)