CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-290.828267
Energy at 298.15K	-290.845282
HF Energy	-290.828267
Nuclear repulsion energy	333.657962

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3026	51.14
2	A	3116	3006	0.48
3	A	3100	2991	0.47
4	A	3057	2950	3.97
5	A	2946	2843	175.56
6	A	1580	1524	8.45
7	A	1557	1502	4.39
8	A	1550	1496	0.18
9	A	1457	1406	5.47
10	A	1435	1385	12.29
11	A	1348	1300	0.95
12	A	1187	1145	8.56
13	A	1108	1070	4.69
14	A	1001	965	1.68
15	A	839	809	2.04
16	A	714	689	11.63
17	A	415	400	4.93
18	A	302	291	2.28
19	A	175	169	0.94
20	A	75	73	0.03
21	E	3138	3027	23.99
21	E	3138	3027	23.99
22	E	3122	3013	57.86
22	E	3122	3013	57.86
23	E	3095	2986	12.81
23	E	3095	2986	12.81
24	E	3057	2950	24.17
24	E	3057	2950	24.17
25	E	2935	2832	16.39
25	E	2935	2832	16.39
26	E	1575	1520	5.19
26	E	1575	1520	5.19
27	E	1565	1510	3.42
27	E	1565	1510	3.42
28	E	1551	1497	2.04
28	E	1551	1497	2.04
29	E	1453	1402	9.10
29	E	1453	1402	9.10
30	E	1417	1368	7.92
30	E	1417	1368	7.92
31	E	1348	1301	23.62
31	E	1348	1301	23.62
32	E	1243	1200	20.44
32	E	1243	1200	20.44
33	E	1121	1082	6.28
33	E	1121	1082	6.28
34	E	1069	1031	35.03
34	E	1069	1031	35.03
35	E	928	896	0.40
35	E	928	896	0.40
36	E	827	798	5.30
36	E	827	798	5.30
37	E	472	455	3.75
37	E	472	455	3.75
38	E	296	286	0.78
38	E	296	286	0.78
39	E	216	209	0.02
39	E	216	209	0.02
40	E	83	80	0.36
40	E	83	80	0.36

Unscaled Zero Point Vibrational Energy (zpe) 45558.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 43959.5 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 B3LYP/3-21G

A	B	C
0.07598	0.07598	0.04340

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	-0.352	1.381	0.440
C3	-1.020	-0.995	0.440
C4	1.372	-0.386	0.440
C5	0.348	2.446	-0.426
C6	-2.292	-0.922	-0.426
C7	1.944	-1.524	-0.426
H8	-1.432	1.496	0.319
H9	-0.124	1.546	1.510
H10	-0.579	-1.989	0.319
H11	-1.277	-0.880	1.510
H12	2.012	0.493	0.319
H13	1.401	-0.665	1.510
H14	1.435	2.419	-0.299
H15	0.117	2.259	-1.478
H16	0.000	3.448	-0.151
H17	-2.812	0.033	-0.299
H18	-2.015	-1.028	-1.478
H19	-2.986	-1.724	-0.151
H20	1.377	-2.452	-0.299
H21	1.898	-1.231	-1.478
H22	2.986	-1.724	-0.151

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		1.4892	1.4892	1.4892	2.5084	2.5084	2.5084	2.0944	2.1590	2.0944	2.1590	2.0944	2.1590	2.8290	2.7066	3.4518	2.8290	2.7066	3.4518	2.8290	2.7066	3.4518
C2	1.4892		2.4685	2.4685	1.5402	3.1335	3.8029	1.0937	1.1066	3.3795	2.6675	2.5277	2.8990	2.1940	2.1610	2.1783	2.9012	3.4999	4.1149	4.2694	3.9449	4.5970
C3	1.4892	2.4685		2.4685	3.8029	1.5402	3.1335	2.5277	2.8990	1.0937	1.1066	3.3795	2.6675	4.2694	3.9449	4.5970	2.1940	2.1610	2.1783	2.9012	3.4999	4.1149
C4	1.4892	2.4685	2.4685		3.1335	3.8029	1.5402	3.3795	2.6675	2.5277	2.8990	1.0936	1.1066	2.9012	3.4999	4.1149	4.2694	3.9449	4.5970	2.1940	2.1610	2.1783
C5	2.5084	1.5402	3.8029	3.1335		4.2792	4.2792	2.1508	2.1866	4.5911	4.1774	2.6719	3.8127	1.0947	1.0936	1.0958	3.9778	4.3311	5.3461	5.0066	4.1270	4.9424
C6	2.5084	3.1335	1.5402	3.8029	4.2792		4.2792	2.6719	3.8127	2.1508	2.1866	4.5911	4.1774	5.0066	4.1270	4.9424	1.0947	1.0936	1.0958	3.9778	4.3311	5.3461
C7	2.5084	3.8029	3.1335	1.5402	4.2792	4.2792		4.5911	4.1774	2.6719	3.8127	2.1508	2.1866	3.9778	4.3311	5.3461	5.0066	4.1270	4.9424	1.0947	1.0936	1.0958
H8	2.0944	1.0937	2.5277	3.3795	2.1508	2.6719	4.5911		1.7702	3.5873	2.6628	3.5873	3.7573	3.0748	2.4928	2.4665	2.1036	3.1524	3.6060	4.8849	4.6643	5.4876
H9	2.1590	1.1066	2.8990	2.6675	2.1866	3.8127	4.1774	1.7702		3.7573	2.6858	2.6628	2.6858	2.5428	3.0819	2.5285	3.5758	4.3737	4.6520	4.6378	4.5529	4.8088
H10	2.0944	3.3795	1.0937	2.5277	4.5911	2.1508	2.6719	3.5873	3.7573		1.7702	3.5873	2.6628	4.8849	4.6643	5.4876	3.0748	2.4928	2.4665	2.1036	3.1524	3.6060
H11	2.1590	2.6675	1.1066	2.8990	4.1774	2.1866	3.8127	2.6628	2.6858	1.7702		3.7573	2.6858	4.6378	4.5529	4.8088	2.5428	3.0819	2.5285	3.5758	4.3737	4.6520
H12	2.0944	2.5277	3.3795	1.0936	2.6719	4.5911	2.1508	3.5873	2.6628	3.5873	3.7573		1.7702	2.1036	3.1524	3.6060	4.8849	4.6643	5.4876	3.0748	2.4928	2.4665
H13	2.1590	2.8990	2.6675	1.1066	3.8127	4.1774	2.1866	3.7573	2.6858	2.6628	2.6858	1.7702		3.5758	4.3737	4.6520	4.6378	4.5529	4.8088	2.5428	3.0819	2.5285
H14	2.8290	2.1940	4.2694	2.9012	1.0947	5.0066	3.9778	3.0748	2.5428	4.8849	4.6378	2.1036	3.5758		1.7752	1.7720	4.8711	5.0170	6.0606	4.8711	3.8636	4.4264
H15	2.7066	2.1610	3.9449	3.4999	1.0936	4.1270	4.3311	2.4928	3.0819	4.6643	4.5529	3.1524	4.3737	1.7752		1.7862	3.8636	3.9179	5.2211	5.0170	3.9179	5.0850
H16	3.4518	2.1783	4.5970	4.1149	1.0958	4.9424	5.3461	2.4665	2.5285	5.4876	4.8088	3.6060	4.6520	1.7720	1.7862		4.4264	5.0850	5.9724	6.0606	5.2211	5.9724
H17	2.8290	2.9012	2.1940	4.2694	3.9778	1.0947	5.0066	2.1036	3.5758	3.0748	2.5428	4.8849	4.6378	4.8711	3.8636	4.4264		1.7752	1.7720	4.8711	5.0170	6.0606
H18	2.7066	3.4999	2.1610	3.9449	4.3311	1.0936	4.1270	3.1524	4.3737	2.4928	3.0819	4.6643	4.5529	5.0170	3.9179	5.0850	1.7752		1.7862	3.8636	3.9179	5.2211
H19	3.4518	4.1149	2.1783	4.5970	5.3461	1.0958	4.9424	3.6060	4.6520	2.4665	2.5285	5.4876	4.8088	6.0606	5.2211	5.9724	1.7720	1.7862		4.4264	5.0850	5.9724
H20	2.8290	4.2694	2.9012	2.1940	5.0066	3.9778	1.0947	4.8849	4.6378	2.1036	3.5758	3.0748	2.5428	4.8711	5.0170	6.0606	4.8711	3.8636	4.4264		1.7752	1.7720
H21	2.7066	3.9449	3.4999	2.1610	4.1270	4.3311	1.0936	4.6643	4.5529	3.1524	4.3737	2.4928	3.0819	3.8636	3.9179	5.2211	5.0170	3.9179	5.0850	1.7752		1.7862
H22	3.4518	4.5970	4.1149	2.1783	4.9424	5.3461	1.0958	5.4876	4.8088	3.6060	4.6520	2.4665	2.5285	4.4264	5.0850	5.9724	6.0606	5.2211	5.9724	1.7720	1.7862

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.779	N1	C2	H8	107.373
N1	C2	H9	111.711	N1	C3	C6	111.779
N1	C3	H10	107.373	N1	C3	H11	111.711
N1	C4	C7	111.779	N1	C4	H12	107.373
N1	C4	H13	111.711	C2	N1	C3	111.951
C2	N1	C4	111.951	C2	C5	H14	111.635
C2	C5	H15	109.086	C2	C5	H16	110.315
C3	N1	C4	111.951	C3	C6	H17	111.635
C3	C6	H18	109.086	C3	C6	H19	110.315
C4	C7	H20	111.635	C4	C7	H21	109.086
C4	C7	H22	110.315	C5	C2	H8	108.299
C5	C2	H9	110.329	C6	C3	H10	108.299
C6	C3	H11	110.329	C7	C4	H12	108.299
C7	C4	H13	110.329	H8	C2	H9	107.135
H10	C3	H11	107.135	H12	C4	H13	107.135
H14	C5	H15	108.433	H14	C5	H16	107.988
H15	C5	H16	109.338	H17	C6	H18	108.433
H17	C6	H19	107.988	H18	C6	H19	109.338
H20	C7	H21	108.433	H20	C7	H22	107.988
H21	C7	H22	109.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.483
2	C	-0.216
3	C	-0.216
4	C	-0.216
5	C	-0.554
6	C	-0.554
7	C	-0.554
8	H	0.200
9	H	0.162
10	H	0.200
11	H	0.162
12	H	0.200
13	H	0.162
14	H	0.187
15	H	0.201
16	H	0.180
17	H	0.187
18	H	0.201
19	H	0.180
20	H	0.187
21	H	0.201
22	H	0.180

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	0.640	0.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.940	0.000	0.000
y	0.000	-45.940	0.000
z	0.000	0.000	-48.442

Traceless
	x	y	z
x	1.251	0.000	0.000
y	0.000	1.251	0.000
z	0.000	0.000	-2.501

Polar
3z²-r²	-5.002
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	10.908	0.000	0.000
y	0.000	10.908	0.000
z	0.000	0.000	8.933

<r²> (average value of r²) Å²

<r²>	291.260
(<r²>)^1/2	17.066

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)