CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-292.258029
Energy at 298.15K
HF Energy	-292.258029
Nuclear repulsion energy	337.449060

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 B1B95/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**

A	B	C
0.07758	0.07758	0.04434

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.004
C2	0.338	1.350	-0.431
C3	1.000	-0.967	-0.431
C4	-1.338	-0.382	-0.431
C5	-0.304	2.432	0.421
C6	2.258	-0.953	0.421
C7	-1.954	-1.479	0.421
H8	1.422	1.461	-0.371
H9	0.074	1.495	-1.496
H10	0.554	-1.962	-0.371
H11	1.258	-0.812	-1.496
H12	-1.976	0.501	-0.371
H13	-1.332	-0.683	-1.496
H14	-1.395	2.395	0.386
H15	0.002	2.323	1.463
H16	0.000	3.421	0.070
H17	2.771	0.010	0.386
H18	2.011	-1.163	1.463
H19	2.963	-1.711	0.070
H20	-1.377	-2.405	0.386
H21	-2.013	-1.160	1.463
H22	-2.963	-1.711	0.070

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		1.4578	1.4578	1.4578	2.4860	2.4860	2.4860	2.0732	2.1193	2.0732	2.1193	2.0732	2.1193	2.7976	2.7427	3.4218	2.7976	2.7427	3.4218	2.7976	2.7427	3.4218
C2	1.4578		2.4096	2.4096	1.5196	3.1171	3.7390	1.0920	1.1061	3.3194	2.5790	2.4655	2.8376	2.1821	2.1560	2.1580	2.8958	3.5638	4.0631	4.2079	3.9253	4.5287
C3	1.4578	2.4096		2.4096	3.7390	1.5196	3.1171	2.4655	2.8376	1.0920	1.1061	3.3194	2.5790	4.2079	3.9253	4.5287	2.1822	2.1560	2.1580	2.8958	3.5638	4.0631
C4	1.4578	2.4096	2.4096		3.1171	3.7390	1.5196	3.3194	2.5790	2.4655	2.8376	1.0920	1.1061	2.8958	3.5638	4.0631	4.2079	3.9253	4.5287	2.1821	2.1560	2.1580
C5	2.4860	1.5196	3.7390	3.1171		4.2451	4.2451	2.1325	2.1667	4.5466	4.0785	2.6745	3.7994	1.0920	1.0914	1.0927	3.9143	4.4007	5.2873	4.9549	4.1117	4.9351
C6	2.4860	3.1171	1.5196	3.7390	4.2451		4.2451	2.6745	3.7994	2.1325	2.1667	4.5466	4.0785	4.9549	4.1117	4.9351	1.0920	1.0914	1.0927	3.9143	4.4007	5.2873
C7	2.4860	3.7390	3.1171	1.5196	4.2451	4.2451		4.5466	4.0785	2.6745	3.7994	2.1325	2.1667	3.9143	4.4007	5.2873	4.9549	4.1117	4.9351	1.0920	1.0914	1.0927
H8	2.0732	1.0920	2.4655	3.3194	2.1325	2.6745	4.5466		1.7563	3.5316	2.5416	3.5316	3.6673	3.0624	2.4740	2.4613	2.1209	3.2549	3.5536	4.8328	4.6933	5.4298
H9	2.1193	1.1061	2.8376	2.5790	2.1667	3.7994	4.0785	1.7563		3.6673	2.5926	2.5416	2.5926	2.5514	3.0732	2.4836	3.6085	4.4237	4.5905	4.5672	4.4896	4.6853
H10	2.0732	3.3194	1.0920	2.4655	4.5466	2.1325	2.6745	3.5316	3.6673		1.7563	3.5316	2.5416	4.8328	4.6933	5.4298	3.0624	2.4740	2.4613	2.1209	3.2549	3.5536
H11	2.1193	2.5790	1.1061	2.8376	4.0785	2.1667	3.7994	2.5416	2.5926	1.7563		3.6673	2.5926	4.5672	4.4896	4.6853	2.5514	3.0732	2.4836	3.6085	4.4237	4.5905
H12	2.0732	2.4655	3.3194	1.0920	2.6745	4.5466	2.1325	3.5316	2.5416	3.5316	3.6673		1.7563	2.1209	3.2549	3.5536	4.8328	4.6933	5.4298	3.0624	2.4740	2.4613
H13	2.1193	2.8376	2.5790	1.1061	3.7994	4.0785	2.1667	3.6673	2.5926	2.5416	2.5926	1.7563		3.6085	4.4237	4.5905	4.5672	4.4896	4.6853	2.5514	3.0732	2.4836
H14	2.7976	2.1821	4.2079	2.8958	1.0920	4.9549	3.9143	3.0624	2.5514	4.8328	4.5672	2.1209	3.6085		1.7648	1.7602	4.8002	5.0412	5.9952	4.8002	3.7652	4.4062
H15	2.7427	2.1560	3.9253	3.5638	1.0914	4.1117	4.4007	2.4740	3.0732	4.6933	4.4896	3.2549	4.4237	1.7648		1.7738	3.7652	4.0231	5.1938	5.0412	4.0231	5.1959
H16	3.4218	2.1580	4.5287	4.0631	1.0927	4.9351	5.2873	2.4613	2.4836	5.4298	4.6853	3.5536	4.5905	1.7602	1.7738		4.4062	5.1959	5.9257	5.9952	5.1938	5.9257
H17	2.7976	2.8958	2.1822	4.2079	3.9143	1.0920	4.9549	2.1209	3.6085	3.0624	2.5514	4.8328	4.5672	4.8002	3.7652	4.4062		1.7648	1.7602	4.8002	5.0412	5.9952
H18	2.7427	3.5638	2.1560	3.9253	4.4007	1.0914	4.1117	3.2549	4.4237	2.4740	3.0732	4.6933	4.4896	5.0412	4.0231	5.1959	1.7648		1.7739	3.7652	4.0231	5.1938
H19	3.4218	4.0631	2.1580	4.5287	5.2873	1.0927	4.9351	3.5536	4.5905	2.4613	2.4836	5.4298	4.6853	5.9952	5.1938	5.9257	1.7602	1.7739		4.4062	5.1959	5.9257
H20	2.7976	4.2079	2.8958	2.1821	4.9549	3.9143	1.0920	4.8328	4.5672	2.1209	3.6085	3.0624	2.5514	4.8002	5.0412	5.9952	4.8002	3.7652	4.4062		1.7648	1.7602
H21	2.7427	3.9253	3.5638	2.1560	4.1117	4.4007	1.0914	4.6933	4.4896	3.2549	4.4237	2.4740	3.0732	3.7652	4.0231	5.1938	5.0412	4.0231	5.1959	1.7648		1.7739
H22	3.4218	4.5287	4.0631	2.1580	4.9351	5.2873	1.0927	5.4298	4.6853	3.5536	4.5905	2.4613	2.4836	4.4062	5.1959	5.9257	5.9952	5.1938	5.9257	1.7602	1.7739

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.202	N1	C2	H8	107.933
N1	C2	H9	110.749	N1	C3	C6	113.202
N1	C3	H10	107.933	N1	C3	H11	110.749
N1	C4	C7	113.202	N1	C4	H12	107.933
N1	C4	H13	110.749	C2	N1	C3	111.464
C2	N1	C4	111.464	C2	C5	H14	112.309
C2	C5	H15	110.242	C2	C5	H16	110.331
C3	N1	C4	111.464	C3	C6	H17	112.309
C3	C6	H18	110.242	C3	C6	H19	110.331
C4	C7	H20	112.309	C4	C7	H21	110.242
C4	C7	H22	110.331	C5	C2	H8	108.366
C5	C2	H9	110.219	C6	C3	H10	108.365
C6	C3	H11	110.219	C7	C4	H12	108.366
C7	C4	H13	110.219	H8	C2	H9	106.064
H10	C3	H11	106.063	H12	C4	H13	106.063
H14	C5	H15	107.856	H14	C5	H16	107.355
H15	C5	H16	108.619	H17	C6	H18	107.856
H17	C6	H19	107.355	H18	C6	H19	108.619
H20	C7	H21	107.856	H20	C7	H22	107.355
H21	C7	H22	108.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.074
2	C	-0.239
3	C	-0.239
4	C	-0.240
5	C	-0.485
6	C	-0.485
7	C	-0.485
8	H	0.138
9	H	0.142
10	H	0.138
11	H	0.142
12	H	0.138
13	H	0.142
14	H	0.146
15	H	0.171
16	H	0.153
17	H	0.146
18	H	0.171
19	H	0.153
20	H	0.146
21	H	0.171
22	H	0.153

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	-0.547	0.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.482	0.000	-0.000
y	0.000	-46.482	0.000
z	-0.000	0.000	-49.475

Traceless
	x	y	z
x	1.497	0.000	-0.000
y	0.000	1.497	0.000
z	-0.000	0.000	-2.993

Polar
3z²-r²	-5.986
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	12.751	0.000	-0.001
y	0.000	12.749	-0.000
z	-0.001	-0.000	11.281

<r²> (average value of r²) Å²

<r²>	286.696
(<r²>)^1/2	16.932

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)