CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-290.640868
Energy at 298.15K	-290.657911
HF Energy	-290.640868
Nuclear repulsion energy	336.098093

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3037	40.98
2	A	3154	3017	0.27
3	A	3128	2993	0.90
4	A	3084	2951	3.61
5	A	2972	2844	166.45
6	A	1577	1509	11.47
7	A	1554	1487	6.53
8	A	1546	1479	0.10
9	A	1453	1390	8.54
10	A	1435	1373	13.18
11	A	1348	1289	1.52
12	A	1191	1140	10.93
13	A	1109	1061	4.75
14	A	1025	981	3.68
15	A	839	803	2.37
16	A	733	702	11.37
17	A	411	393	4.37
18	A	311	297	2.13
19	A	168	160	0.96
20	A	73	70	0.03
21	E	3175	3037	16.85
21	E	3175	3037	16.80
22	E	3158	3022	52.51
22	E	3158	3022	52.42
23	E	3127	2991	12.15
23	E	3127	2991	12.13
24	E	3084	2951	22.16
24	E	3084	2951	22.12
25	E	2964	2836	13.96
25	E	2964	2836	13.95
26	E	1572	1504	7.13
26	E	1572	1504	7.13
27	E	1561	1493	5.43
27	E	1561	1493	5.43
28	E	1547	1480	1.87
28	E	1547	1480	1.87
29	E	1450	1388	14.46
29	E	1450	1388	14.44
30	E	1418	1356	4.71
30	E	1418	1356	4.71
31	E	1350	1292	23.01
31	E	1350	1292	23.00
32	E	1252	1198	24.16
32	E	1252	1198	24.13
33	E	1126	1077	9.27
33	E	1126	1077	9.25
34	E	1096	1049	26.69
34	E	1096	1049	26.68
35	E	943	902	0.77
35	E	943	902	0.77
36	E	828	792	4.89
36	E	828	792	4.89
37	E	474	454	4.44
37	E	474	454	4.44
38	E	294	281	0.95
38	E	294	281	0.95
39	E	214	204	0.01
39	E	214	204	0.01
40	E	88	84	0.43
40	E	88	84	0.43

Unscaled Zero Point Vibrational Energy (zpe) 45860.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43875.2 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 B1B95/3-21G

A	B	C
0.07738	0.07738	0.04402

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.017
C2	0.358	1.364	-0.427
C3	1.002	-0.992	-0.427
C4	-1.360	-0.372	-0.427
C5	-0.355	2.429	0.409
C6	2.281	-0.907	0.409
C7	-1.926	-1.522	0.409
H8	1.435	1.480	-0.290
H9	0.148	1.508	-1.502
H10	0.564	-1.983	-0.290
H11	1.232	-0.882	-1.502
H12	-1.999	0.503	-0.290
H13	-1.380	-0.626	-1.502
H14	-1.436	2.404	0.257
H15	-0.150	2.245	1.465
H16	0.000	3.427	0.140
H17	2.801	0.042	0.257
H18	2.019	-0.992	1.465
H19	2.968	-1.714	0.140
H20	-1.364	-2.446	0.257
H21	-1.869	-1.253	1.465
H22	-2.968	-1.714	0.140

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		1.4785	1.4785	1.4785	2.4861	2.4861	2.4861	2.0841	2.1453	2.0841	2.1453	2.0841	2.1453	2.8112	2.6756	3.4296	2.8112	2.6756	3.4296	2.8112	2.6756	3.4296
C2	1.4785		2.4427	2.4427	1.5303	3.0912	3.7745	1.0921	1.1046	3.3561	2.6389	2.5131	2.8528	2.1842	2.1477	2.1695	2.8604	3.4482	4.0751	4.2370	3.9224	4.5671
C3	1.4785	2.4427		2.4427	3.7745	1.5303	3.0912	2.5131	2.8527	1.0921	1.1046	3.3561	2.6389	4.2370	3.9224	4.5671	2.1842	2.1477	2.1695	2.8604	3.4482	4.0751
C4	1.4785	2.4427	2.4427		3.0912	3.7745	1.5303	3.3561	2.6389	2.5131	2.8528	1.0921	1.1046	2.8604	3.4482	4.0751	4.2370	3.9224	4.5671	2.1842	2.1477	2.1695
C5	2.4861	1.5303	3.7745	3.0912		4.2522	4.2522	2.1437	2.1797	4.5605	4.1393	2.6268	3.7467	1.0924	1.0911	1.0931	3.9598	4.2963	5.3179	4.9811	4.1186	4.9057
C6	2.4861	3.0912	1.5303	3.7745	4.2522		4.2522	2.6268	3.7467	2.1437	2.1797	4.5605	4.1393	4.9811	4.1186	4.9057	1.0924	1.0911	1.0931	3.9598	4.2963	5.3179
C7	2.4861	3.7745	3.0912	1.5303	4.2522	4.2522		4.5605	4.1393	2.6268	3.7467	2.1437	2.1797	3.9598	4.2963	5.3179	4.9811	4.1186	4.9057	1.0924	1.0911	1.0931
H8	2.0841	1.0921	2.5131	3.3561	2.1437	2.6268	4.5605		1.7687	3.5705	2.6620	3.5705	3.7189	3.0663	2.4857	2.4575	2.0567	3.0869	3.5680	4.8526	4.6327	5.4565
H9	2.1453	1.1046	2.8527	2.6389	2.1797	3.7467	4.1393	1.7687		3.7189	2.6249	2.6620	2.6249	2.5308	3.0709	2.5296	3.5047	4.3077	4.5861	4.5844	4.5264	4.7732
H10	2.0841	3.3561	1.0921	2.5131	4.5605	2.1437	2.6268	3.5705	3.7189		1.7687	3.5705	2.6620	4.8526	4.6327	5.4565	3.0663	2.4857	2.4575	2.0567	3.0869	3.5680
H11	2.1453	2.6389	1.1046	2.8528	4.1393	2.1797	3.7467	2.6620	2.6249	1.7687		3.7189	2.6249	4.5844	4.5264	4.7732	2.5308	3.0709	2.5296	3.5047	4.3077	4.5861
H12	2.0841	2.5131	3.3561	1.0921	2.6268	4.5605	2.1437	3.5705	2.6620	3.5705	3.7189		1.7687	2.0567	3.0869	3.5680	4.8526	4.6327	5.4565	3.0663	2.4857	2.4575
H13	2.1453	2.8528	2.6389	1.1046	3.7467	4.1393	2.1797	3.7189	2.6249	2.6620	2.6249	1.7687		3.5047	4.3077	4.5861	4.5844	4.5264	4.7732	2.5308	3.0709	2.5296
H14	2.8112	2.1842	4.2370	2.8604	1.0924	4.9811	3.9598	3.0663	2.5308	4.8526	4.5844	2.0567	3.5047		1.7714	1.7673	4.8512	4.9938	6.0311	4.8512	3.8756	4.3954
H15	2.6756	2.1477	3.9224	3.4482	1.0911	4.1186	4.2963	2.4857	3.0709	4.6327	4.5264	3.0869	4.3077	1.7714		1.7823	3.8756	3.8970	5.2107	4.9938	3.8970	5.0366
H16	3.4296	2.1695	4.5671	4.0751	1.0931	4.9057	5.3179	2.4575	2.5296	5.4565	4.7732	3.5680	4.5861	1.7673	1.7823		4.3954	5.0366	5.9365	6.0311	5.2107	5.9365
H17	2.8112	2.8604	2.1842	4.2370	3.9598	1.0924	4.9811	2.0567	3.5047	3.0663	2.5308	4.8526	4.5844	4.8512	3.8756	4.3954		1.7714	1.7673	4.8512	4.9938	6.0311
H18	2.6756	3.4482	2.1477	3.9224	4.2963	1.0911	4.1186	3.0869	4.3077	2.4857	3.0709	4.6327	4.5264	4.9938	3.8970	5.0366	1.7714		1.7823	3.8756	3.8970	5.2107
H19	3.4296	4.0751	2.1695	4.5671	5.3179	1.0931	4.9057	3.5680	4.5861	2.4575	2.5296	5.4565	4.7732	6.0311	5.2107	5.9365	1.7673	1.7823		4.3954	5.0366	5.9365
H20	2.8112	4.2370	2.8604	2.1842	4.9811	3.9598	1.0924	4.8526	4.5844	2.0567	3.5047	3.0663	2.5308	4.8512	4.9938	6.0311	4.8512	3.8756	4.3954		1.7714	1.7673
H21	2.6756	3.9224	3.4482	2.1477	4.1186	4.2963	1.0911	4.6327	4.5264	3.0869	4.3077	2.4857	3.0709	3.8756	3.8970	5.2107	4.9938	3.8970	5.0366	1.7714		1.7823
H22	3.4296	4.5671	4.0751	2.1695	4.9057	5.3179	1.0931	5.4565	4.7732	3.5680	4.5861	2.4575	2.5296	4.3954	5.0366	5.9365	6.0311	5.2107	5.9365	1.7673	1.7823

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.431	N1	C2	H8	107.384
N1	C2	H9	111.485	N1	C3	C6	111.431
N1	C3	H10	107.384	N1	C3	H11	111.485
N1	C4	C7	111.431	N1	C4	H12	107.384
N1	C4	H13	111.485	C2	N1	C3	111.402
C2	N1	C4	111.402	C2	C5	H14	111.694
C2	C5	H15	108.879	C2	C5	H16	110.471
C3	N1	C4	111.402	C3	C6	H17	111.693
C3	C6	H18	108.879	C3	C6	H19	110.471
C4	C7	H20	111.694	C4	C7	H21	108.879
C4	C7	H22	110.471	C5	C2	H8	108.511
C5	C2	H9	110.593	C6	C3	H10	108.511
C6	C3	H11	110.593	C7	C4	H12	108.511
C7	C4	H13	110.593	H8	C2	H9	107.247
H10	C3	H11	107.247	H12	C4	H13	107.247
H14	C5	H15	108.446	H14	C5	H16	107.931
H15	C5	H16	109.373	H17	C6	H18	108.446
H17	C6	H19	107.931	H18	C6	H19	109.373
H20	C7	H21	108.446	H20	C7	H22	107.931
H21	C7	H22	109.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.499
2	C	-0.259
3	C	-0.259
4	C	-0.259
5	C	-0.606
6	C	-0.606
7	C	-0.606
8	H	0.222
9	H	0.182
10	H	0.222
11	H	0.182
12	H	0.222
13	H	0.182
14	H	0.205
15	H	0.223
16	H	0.201
17	H	0.205
18	H	0.223
19	H	0.201
20	H	0.205
21	H	0.223
22	H	0.201

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	-0.661	0.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.526	0.000	0.000
y	0.000	-45.526	0.000
z	0.000	0.000	-48.184

Traceless
	x	y	z
x	1.329	0.000	0.000
y	0.000	1.329	0.000
z	0.000	0.000	-2.659

Polar
3z²-r²	-5.318
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	10.797	0.000	0.000
y	0.000	10.798	-0.000
z	0.000	-0.000	8.883

<r²> (average value of r²) Å²

<r²>	286.881
(<r²>)^1/2	16.938

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)