CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-292.258463
Energy at 298.15K	-292.275456
HF Energy	-292.258463
Nuclear repulsion energy	337.980639

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3025	46.42
2	A	3144	3011	0.02
3	A	3105	2973	0.19
4	A	3067	2937	8.50
5	A	2952	2827	178.29
6	A	1512	1448	9.98
7	A	1488	1425	2.74
8	A	1481	1418	0.04
9	A	1422	1362	14.81
10	A	1395	1336	0.45
11	A	1318	1262	3.89
12	A	1172	1122	11.66
13	A	1087	1041	1.44
14	A	1046	1002	9.00
15	A	807	773	0.05
16	A	761	729	8.49
17	A	428	410	2.71
18	A	298	286	0.96
19	A	180	173	0.55
20	A	84	81	0.02
21	E	3159	3025	13.89
21	E	3159	3025	13.85
22	E	3147	3013	57.51
22	E	3147	3013	57.60
23	E	3106	2974	21.58
23	E	3106	2974	21.44
24	E	3067	2937	24.24
24	E	3067	2937	24.22
25	E	2943	2819	16.44
25	E	2943	2819	16.42
26	E	1506	1442	2.96
26	E	1506	1442	2.97
27	E	1496	1432	2.58
27	E	1496	1432	2.57
28	E	1482	1419	0.80
28	E	1482	1419	0.79
29	E	1414	1354	23.90
29	E	1414	1354	23.90
30	E	1388	1329	2.99
30	E	1388	1329	2.98
31	E	1330	1274	25.91
31	E	1330	1274	25.90
32	E	1246	1194	22.33
32	E	1246	1194	22.34
33	E	1112	1065	22.75
33	E	1112	1065	22.76
34	E	1099	1053	3.44
34	E	1099	1053	3.44
35	E	938	898	0.96
35	E	938	898	0.96
36	E	794	760	3.03
36	E	794	760	3.04
37	E	472	452	2.12
37	E	472	452	2.12
38	E	303	290	0.34
38	E	303	290	0.34
39	E	205	196	0.03
39	E	205	196	0.03
40	E	81	77	0.20
40	E	81	77	0.20

Unscaled Zero Point Vibrational Energy (zpe) 45236.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 43323.1 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 B1B95/6-31G(2df,p)

A	B	C
0.07785	0.07785	0.04458

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	-0.333	1.348	0.434
C3	-1.000	-0.963	0.434
C4	1.334	-0.385	0.434
C5	0.308	2.424	-0.425
C6	-2.253	-0.945	-0.425
C7	1.945	-1.479	-0.425
H8	-1.418	1.461	0.375
H9	-0.070	1.501	1.497
H10	-0.556	-1.958	0.375
H11	-1.265	-0.811	1.497
H12	1.974	0.497	0.375
H13	1.335	-0.690	1.497
H14	1.398	2.390	-0.384
H15	0.008	2.303	-1.466
H16	0.000	3.415	-0.085
H17	-2.769	0.016	-0.384
H18	-1.999	-1.144	-1.466
H19	-2.957	-1.707	-0.085
H20	1.371	-2.406	-0.384
H21	1.990	-1.159	-1.466
H22	2.957	-1.707	-0.085

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		1.4541	1.4541	1.4541	2.4804	2.4804	2.4804	2.0697	2.1194	2.0697	2.1194	2.0697	2.1194	2.7960	2.7311	3.4161	2.7960	2.7311	3.4161	2.7960	2.7311	3.4161
C2	1.4541		2.4046	2.4046	1.5190	3.1116	3.7307	1.0919	1.1051	3.3140	2.5798	2.4599	2.8397	2.1806	2.1545	2.1575	2.8944	3.5490	4.0609	4.2030	3.9107	4.5204
C3	1.4541	2.4046		2.4046	3.7307	1.5190	3.1116	2.4599	2.8397	1.0919	1.1051	3.3140	2.5798	4.2030	3.9107	4.5204	2.1806	2.1545	2.1575	2.8944	3.5490	4.0609
C4	1.4541	2.4046	2.4046		3.1116	3.7307	1.5190	3.3140	2.5798	2.4599	2.8397	1.0919	1.1051	2.8944	3.5490	4.0609	4.2030	3.9107	4.5204	2.1806	2.1545	2.1575
C5	2.4804	1.5190	3.7307	3.1116		4.2322	4.2322	2.1318	2.1645	4.5378	4.0778	2.6700	3.8005	1.0916	1.0907	1.0917	3.9076	4.3746	5.2770	4.9458	4.0928	4.9198
C6	2.4804	3.1116	1.5190	3.7307	4.2322		4.2322	2.6700	3.8005	2.1318	2.1645	4.5378	4.0778	4.9458	4.0928	4.9198	1.0916	1.0907	1.0917	3.9076	4.3746	5.2770
C7	2.4804	3.7307	3.1116	1.5190	4.2322	4.2322		4.5378	4.0778	2.6700	3.8005	2.1318	2.1645	3.9076	4.3746	5.2770	4.9458	4.0928	4.9198	1.0916	1.0907	1.0917
H8	2.0697	1.0919	2.4599	3.3140	2.1318	2.6700	4.5378		1.7539	3.5261	2.5380	3.5261	3.6689	3.0609	2.4766	2.4576	2.1195	3.2428	3.5529	4.8278	4.6763	5.4216
H9	2.1194	1.1051	2.8397	2.5798	2.1645	3.8005	4.0778	1.7539		3.6689	2.6027	2.5380	2.6027	2.5460	3.0704	2.4840	3.6099	4.4155	4.5975	4.5691	4.4828	4.6861
H10	2.0697	3.3140	1.0919	2.4599	4.5378	2.1318	2.6700	3.5261	3.6689		1.7539	3.5261	2.5380	4.8278	4.6763	5.4216	3.0609	2.4766	2.4576	2.1195	3.2428	3.5529
H11	2.1194	2.5798	1.1051	2.8397	4.0778	2.1645	3.8005	2.5380	2.6027	1.7539		3.6689	2.6027	4.5692	4.4828	4.6861	2.5460	3.0704	2.4840	3.6099	4.4155	4.5975
H12	2.0697	2.4599	3.3140	1.0919	2.6700	4.5378	2.1318	3.5261	2.5380	3.5261	3.6689		1.7539	2.1195	3.2428	3.5529	4.8278	4.6763	5.4216	3.0609	2.4766	2.4576
H13	2.1194	2.8397	2.5798	1.1051	3.8005	4.0778	2.1645	3.6689	2.6027	2.5380	2.6027	1.7539		3.6099	4.4155	4.5975	4.5692	4.4828	4.6861	2.5460	3.0704	2.4840
H14	2.7960	2.1806	4.2030	2.8944	1.0916	4.9458	3.9076	3.0609	2.5460	4.8278	4.5692	2.1195	3.6099		1.7635	1.7591	4.7963	5.0201	5.9877	4.7963	3.7572	4.3946
H15	2.7311	2.1545	3.9107	3.5490	1.0907	4.0928	4.3746	2.4766	3.0704	4.6763	4.4828	3.2428	4.4155	1.7635		1.7731	3.7572	3.9888	5.1756	5.0201	3.9888	5.1660
H16	3.4161	2.1575	4.5204	4.0609	1.0917	4.9198	5.2770	2.4576	2.4840	5.4216	4.6861	3.5529	4.5975	1.7591	1.7731		4.3946	5.1660	5.9149	5.9877	5.1756	5.9149
H17	2.7960	2.8944	2.1806	4.2030	3.9076	1.0916	4.9458	2.1195	3.6099	3.0609	2.5460	4.8278	4.5692	4.7963	3.7572	4.3946		1.7635	1.7591	4.7963	5.0201	5.9877
H18	2.7311	3.5490	2.1545	3.9107	4.3746	1.0907	4.0928	3.2428	4.4155	2.4766	3.0704	4.6763	4.4828	5.0201	3.9888	5.1660	1.7635		1.7731	3.7572	3.9888	5.1756
H19	3.4161	4.0609	2.1575	4.5204	5.2770	1.0917	4.9198	3.5529	4.5975	2.4576	2.4840	5.4216	4.6861	5.9877	5.1756	5.9149	1.7591	1.7731		4.3946	5.1660	5.9149
H20	2.7960	4.2030	2.8944	2.1806	4.9458	3.9076	1.0916	4.8278	4.5691	2.1195	3.6099	3.0609	2.5460	4.7963	5.0201	5.9877	4.7963	3.7572	4.3946		1.7635	1.7591
H21	2.7311	3.9107	3.5490	2.1545	4.0928	4.3746	1.0907	4.6763	4.4828	3.2428	4.4155	2.4766	3.0704	3.7572	3.9888	5.1756	5.0201	3.9888	5.1660	1.7635		1.7731
H22	3.4161	4.5204	4.0609	2.1575	4.9198	5.2770	1.0917	5.4216	4.6861	3.5529	4.5975	2.4576	2.4840	4.3946	5.1660	5.9149	5.9877	5.1756	5.9149	1.7591	1.7731

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.065	N1	C2	H8	107.925
N1	C2	H9	111.084	N1	C3	C6	113.065
N1	C3	H10	107.925	N1	C3	H11	111.085
N1	C4	C7	113.065	N1	C4	H12	107.925
N1	C4	H13	111.085	C2	N1	C3	111.550
C2	N1	C4	111.550	C2	C5	H14	112.260
C2	C5	H15	110.213	C2	C5	H16	110.392
C3	N1	C4	111.550	C3	C6	H17	112.260
C3	C6	H18	110.213	C3	C6	H19	110.392
C4	C7	H20	112.260	C4	C7	H21	110.213
C4	C7	H22	110.392	C5	C2	H8	108.361
C5	C2	H9	110.147	C6	C3	H10	108.361
C6	C3	H11	110.147	C7	C4	H12	108.361
C7	C4	H13	110.147	H8	C2	H9	105.944
H10	C3	H11	105.944	H12	C4	H13	105.944
H14	C5	H15	107.826	H14	C5	H16	107.352
H15	C5	H16	108.671	H17	C6	H18	107.826
H17	C6	H19	107.352	H18	C6	H19	108.672
H20	C7	H21	107.826	H20	C7	H22	107.352
H21	C7	H22	108.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.123
2	C	-0.138
3	C	-0.138
4	C	-0.138
5	C	-0.407
6	C	-0.407
7	C	-0.407
8	H	0.111
9	H	0.089
10	H	0.111
11	H	0.089
12	H	0.111
13	H	0.089
14	H	0.128
15	H	0.135
16	H	0.122
17	H	0.128
18	H	0.135
19	H	0.122
20	H	0.128
21	H	0.135
22	H	0.122

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	0.470	0.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.687	0.000	0.000
y	0.000	-45.687	0.000
z	0.000	0.000	-47.782

Traceless
	x	y	z
x	1.047	0.000	0.000
y	0.000	1.047	0.000
z	0.000	0.000	-2.095

Polar
3z²-r²	-4.190
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	11.810	0.000	-0.000
y	0.000	11.808	0.000
z	-0.000	0.000	9.847

<r²> (average value of r²) Å²

<r²>	284.942
(<r²>)^1/2	16.880

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)