CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-288.737977
Energy at 298.15K	-288.754382
HF Energy	-288.737977
Nuclear repulsion energy	331.802660

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3120	1.31
2	A	3523	3111	0.04
3	A	3467	3061	4.69
4	A	3354	2961	0.28
5	A	3312	2924	36.14
6	A	1698	1500	3.78
7	A	1681	1485	2.92
8	A	1668	1472	0.00
9	A	1575	1391	1.85
10	A	1530	1351	2.37
11	A	1401	1237	0.57
12	A	1250	1103	11.53
13	A	1163	1027	1.38
14	A	1110	980	5.50
15	A	874	772	3.25
16	A	785	693	4.47
17	A	435	384	3.15
18	A	289	255	1.34
19	A	168	148	0.86
20	A	79	70	0.01
21	E	3534	3120	0.66
21	E	3534	3120	0.66
22	E	3524	3111	2.16
22	E	3524	3111	2.16
23	E	3469	3063	0.88
23	E	3469	3063	0.88
24	E	3354	2962	1.27
24	E	3354	2962	1.27
25	E	3313	2926	5.46
25	E	3313	2926	5.46
26	E	1695	1497	2.04
26	E	1695	1497	2.04
27	E	1682	1485	2.52
27	E	1682	1485	2.52
28	E	1668	1472	0.89
28	E	1668	1472	0.89
29	E	1575	1391	5.35
29	E	1575	1391	5.35
30	E	1498	1323	27.90
30	E	1498	1323	27.90
31	E	1409	1244	11.18
31	E	1409	1244	11.18
32	E	1323	1169	5.58
32	E	1323	1169	5.58
33	E	1182	1044	0.42
33	E	1182	1044	0.42
34	E	1170	1033	9.37
34	E	1170	1033	9.37
35	E	1011	893	1.19
35	E	1011	893	1.19
36	E	861	760	4.06
36	E	861	760	4.06
37	E	489	432	2.32
37	E	489	432	2.32
38	E	281	248	0.74
38	E	281	248	0.74
39	E	174	154	0.05
39	E	174	154	0.05
40	E	90	80	0.28
40	E	90	80	0.28

Unscaled Zero Point Vibrational Energy (zpe) 49747.8 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 43927.3 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/STO-3G

A	B	C
0.07531	0.07531	0.04218

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.130
C2	0.361	1.368	-0.400
C3	1.004	-0.997	-0.400
C4	-1.365	-0.371	-0.400
C5	-0.368	2.496	0.363
C6	2.346	-0.930	0.363
C7	-1.978	-1.567	0.363
H8	1.445	1.496	-0.257
H9	0.160	1.457	-1.487
H10	0.573	-1.999	-0.257
H11	1.182	-0.867	-1.487
H12	-2.018	0.503	-0.257
H13	-1.342	-0.590	-1.487
H14	-1.451	2.465	0.198
H15	-0.179	2.407	1.440
H16	0.000	3.472	0.022
H17	2.860	0.024	0.198
H18	2.174	-1.048	1.440
H19	3.007	-1.736	0.022
H20	-1.409	-2.489	0.198
H21	-1.995	-1.359	1.440
H22	-3.007	-1.736	0.022

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		1.5108	1.5108	1.5108	2.5340	2.5340	2.5340	2.1154	2.1824	2.1154	2.1824	2.1154	2.1824	2.8608	2.7460	3.4740	2.8608	2.7460	3.4740	2.8608	2.7460	3.4740
C2	1.5108		2.4508	2.4508	1.5448	3.1306	3.8297	1.1002	1.1092	3.3769	2.6177	2.5355	2.8138	2.2006	2.1803	2.1763	2.8995	3.5367	4.1007	4.2856	4.0458	4.6000
C3	1.5108	2.4508		2.4508	3.8297	1.5448	3.1306	2.5355	2.8138	1.1002	1.1092	3.3769	2.6177	4.2856	4.0458	4.6000	2.2006	2.1803	2.1763	2.8995	3.5367	4.1007
C4	1.5108	2.4508	2.4508		3.1306	3.8297	1.5448	3.3769	2.6177	2.5355	2.8138	1.1002	1.1092	2.8995	3.5367	4.1007	4.2856	4.0458	4.6000	2.2006	2.1803	2.1763
C5	2.5340	1.5448	3.8297	3.1306		4.3704	4.3704	2.1611	2.1866	4.6346	4.1398	2.6611	3.7280	1.0960	1.0963	1.0973	4.0691	4.4926	5.4241	5.0953	4.3204	4.9996
C6	2.5340	3.1306	1.5448	3.8297	4.3704		4.3704	2.6611	3.7280	2.1611	2.1866	4.6346	4.1398	5.0953	4.3204	4.9996	1.0960	1.0963	1.0973	4.0691	4.4926	5.4241
C7	2.5340	3.8297	3.1306	1.5448	4.3704	4.3704		4.6346	4.1398	2.6611	3.7280	2.1611	2.1866	4.0691	4.4926	5.4241	5.0953	4.3204	4.9996	1.0960	1.0963	1.0973
H8	2.1154	1.1002	2.5355	3.3769	2.1611	2.6611	4.6346		1.7787	3.6021	2.6769	3.6021	3.6918	3.0868	2.5189	2.4638	2.0921	3.1441	3.6011	4.9223	4.7810	5.5085
H9	2.1824	1.1092	2.8138	2.6177	2.1866	3.7280	4.1398	1.7787		3.6918	2.5392	2.6769	2.5392	2.5391	3.0952	2.5226	3.4902	4.3472	4.5368	4.5684	4.5974	4.7440
H10	2.1154	3.3769	1.1002	2.5355	4.6346	2.1611	2.6611	3.6021	3.6918		1.7787	3.6021	2.6769	4.9223	4.7810	5.5085	3.0868	2.5189	2.4638	2.0921	3.1441	3.6011
H11	2.1824	2.6177	1.1092	2.8138	4.1398	2.1866	3.7280	2.6769	2.5392	1.7787		3.6918	2.5392	4.5684	4.5974	4.7440	2.5391	3.0952	2.5226	3.4902	4.3472	4.5368
H12	2.1154	2.5355	3.3769	1.1002	2.6611	4.6346	2.1611	3.6021	2.6769	3.6021	3.6918		1.7787	2.0921	3.1441	3.6010	4.9223	4.7810	5.5085	3.0868	2.5189	2.4638
H13	2.1824	2.8138	2.6177	1.1092	3.7280	4.1398	2.1866	3.6918	2.5392	2.6769	2.5392	1.7787		3.4902	4.3472	4.5368	4.5684	4.5974	4.7440	2.5391	3.0952	2.5226
H14	2.8608	2.2006	4.2856	2.8995	1.0960	5.0953	4.0691	3.0868	2.5391	4.9223	4.5684	2.0921	3.4902		1.7783	1.7751	4.9536	5.1983	6.1279	4.9536	4.0565	4.4833
H15	2.7460	2.1803	4.0458	3.5367	1.0963	4.3204	4.4926	2.5189	3.0952	4.7810	4.5974	3.1441	4.3472	1.7783		1.7820	4.0565	4.1804	5.4153	5.1983	4.1804	5.2125
H16	3.4740	2.1763	4.6000	4.1007	1.0973	4.9996	5.4241	2.4638	2.5226	5.5085	4.7440	3.6010	4.5368	1.7751	1.7820		4.4833	5.2125	6.0142	6.1279	5.4153	6.0142
H17	2.8608	2.8995	2.2006	4.2856	4.0691	1.0960	5.0953	2.0921	3.4902	3.0868	2.5391	4.9223	4.5684	4.9536	4.0565	4.4833		1.7783	1.7751	4.9536	5.1983	6.1279
H18	2.7460	3.5367	2.1803	4.0458	4.4926	1.0963	4.3204	3.1441	4.3472	2.5189	3.0952	4.7810	4.5974	5.1983	4.1804	5.2125	1.7783		1.7820	4.0565	4.1804	5.4153
H19	3.4740	4.1007	2.1763	4.6000	5.4241	1.0973	4.9996	3.6011	4.5368	2.4638	2.5226	5.5085	4.7440	6.1279	5.4153	6.0142	1.7751	1.7820		4.4833	5.2125	6.0142
H20	2.8608	4.2856	2.8995	2.2006	5.0953	4.0691	1.0960	4.9223	4.5684	2.0921	3.4902	3.0868	2.5391	4.9536	5.1983	6.1279	4.9536	4.0565	4.4833		1.7783	1.7751
H21	2.7460	4.0458	3.5367	2.1803	4.3204	4.4926	1.0963	4.7810	4.5974	3.1441	4.3472	2.5189	3.0952	4.0565	4.1804	5.4153	5.1983	4.1804	5.2125	1.7783		1.7820
H22	3.4740	4.6000	4.1007	2.1763	4.9996	5.4241	1.0973	5.5085	4.7440	3.6011	4.5368	2.4638	2.5226	4.4833	5.2125	6.0142	6.1279	5.4153	6.0142	1.7751	1.7820

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.049	N1	C2	H8	107.180
N1	C2	H9	111.899	N1	C3	C6	112.049
N1	C3	H10	107.180	N1	C3	H11	111.899
N1	C4	C7	112.049	N1	C4	H12	107.180
N1	C4	H13	111.899	C2	N1	C3	108.403
C2	N1	C4	108.403	C2	C5	H14	111.752
C2	C5	H15	110.125	C2	C5	H16	109.751
C3	N1	C4	108.403	C3	C6	H17	111.752
C3	C6	H18	110.125	C3	C6	H19	109.751
C4	C7	H20	111.752	C4	C7	H21	110.125
C4	C7	H22	109.751	C5	C2	H8	108.408
C5	C2	H9	109.862	C6	C3	H10	108.408
C6	C3	H11	109.862	C7	C4	H12	108.408
C7	C4	H13	109.862	H8	C2	H9	107.228
H10	C3	H11	107.228	H12	C4	H13	107.228
H14	C5	H15	108.417	H14	C5	H16	108.060
H15	C5	H16	108.656	H17	C6	H18	108.417
H17	C6	H19	108.060	H18	C6	H19	108.656
H20	C7	H21	108.417	H20	C7	H22	108.060
H21	C7	H22	108.656

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.240
2	C	-0.066
3	C	-0.066
4	C	-0.066
5	C	-0.228
6	C	-0.228
7	C	-0.228
8	H	0.078
9	H	0.061
10	H	0.078
11	H	0.061
12	H	0.078
13	H	0.061
14	H	0.074
15	H	0.084
16	H	0.076
17	H	0.074
18	H	0.084
19	H	0.076
20	H	0.074
21	H	0.084
22	H	0.076

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	-1.034	1.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.658	0.000	0.000
y	0.000	-42.658	0.000
z	0.000	0.000	-44.529

Traceless
	x	y	z
x	0.936	0.000	0.000
y	0.000	0.936	0.000
z	0.000	0.000	-1.871

Polar
3z²-r²	-3.743
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	6.110	0.000	0.000
y	0.000	6.110	0.000
z	0.000	0.000	4.707

<r²> (average value of r²) Å²

<r²>	293.820
(<r²>)^1/2	17.141

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B1B95/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)