CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-292.106088
Energy at 298.15K	-292.123250
HF Energy	-292.106088
Nuclear repulsion energy	337.443420

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3009	62.86
2	A	3125	2996	0.76
3	A	3100	2971	0.03
4	A	3056	2929	10.29
5	A	2945	2823	228.61
6	A	1529	1466	16.33
7	A	1504	1442	3.74
8	A	1498	1436	0.36
9	A	1433	1373	16.42
10	A	1409	1350	1.94
11	A	1335	1279	5.25
12	A	1179	1130	12.04
13	A	1100	1055	2.05
14	A	1052	1008	9.89
15	A	817	783	0.09
16	A	766	734	11.89
17	A	441	423	3.19
18	A	306	293	1.06
19	A	191	183	0.60
20	A	93	89	0.02
21	E	3140	3009	28.36
21	E	3140	3009	28.35
22	E	3129	2999	71.60
22	E	3129	2999	71.60
23	E	3098	2970	17.15
23	E	3098	2970	17.15
24	E	3055	2929	31.21
24	E	3055	2929	31.21
25	E	2933	2812	18.16
25	E	2933	2812	18.16
26	E	1524	1460	8.66
26	E	1524	1460	8.66
27	E	1514	1451	3.60
27	E	1514	1451	3.60
28	E	1498	1436	2.15
28	E	1498	1436	2.14
29	E	1430	1370	27.56
29	E	1430	1370	27.56
30	E	1402	1344	0.57
30	E	1402	1344	0.57
31	E	1343	1287	24.08
31	E	1343	1287	24.08
32	E	1253	1201	24.48
32	E	1253	1201	24.48
33	E	1118	1071	20.89
33	E	1118	1071	20.89
34	E	1107	1061	9.49
34	E	1107	1061	9.49
35	E	944	905	1.03
35	E	944	905	1.03
36	E	802	769	3.37
36	E	802	769	3.37
37	E	479	459	2.36
37	E	479	459	2.36
38	E	313	300	0.38
38	E	313	300	0.38
39	E	215	206	0.05
39	E	215	206	0.05
40	E	88	84	0.25
40	E	88	84	0.25

Unscaled Zero Point Vibrational Energy (zpe) 45394.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 43510.5 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 PBE1PBE/6-311G*

A	B	C
0.07757	0.07757	0.04449

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	-0.330	1.352	0.439
C3	-1.006	-0.961	0.439
C4	1.336	-0.390	0.439
C5	0.305	2.425	-0.429
C6	-2.253	-0.949	-0.429
C7	1.948	-1.476	-0.429
H8	-1.416	1.468	0.389
H9	-0.058	1.506	1.501
H10	-0.563	-1.960	0.389
H11	-1.276	-0.803	1.501
H12	1.979	0.492	0.389
H13	1.333	-0.703	1.501
H14	1.397	2.394	-0.401
H15	-0.004	2.301	-1.470
H16	0.000	3.421	-0.094
H17	-2.772	0.013	-0.401
H18	-1.990	-1.154	-1.470
H19	-2.963	-1.711	-0.094
H20	1.374	-2.407	-0.401
H21	1.995	-1.147	-1.470
H22	2.963	-1.711	-0.094

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		1.4567	1.4567	1.4567	2.4831	2.4831	2.4831	2.0746	2.1218	2.0746	2.1218	2.0746	2.1218	2.8017	2.7344	3.4227	2.8017	2.7344	3.4227	2.8017	2.7344	3.4227
C2	1.4567		2.4101	2.4101	1.5192	3.1217	3.7338	1.0934	1.1072	3.3204	2.5820	2.4640	2.8491	2.1846	2.1563	2.1620	2.9087	3.5611	4.0738	4.2116	3.9100	4.5280
C3	1.4567	2.4101		2.4101	3.7338	1.5192	3.1217	2.4640	2.8491	1.0934	1.1072	3.3204	2.5820	4.2116	3.9100	4.5280	2.1846	2.1563	2.1620	2.9087	3.5611	4.0738
C4	1.4567	2.4101	2.4101		3.1217	3.7338	1.5192	3.3204	2.5820	2.4640	2.8491	1.0934	1.1072	2.9087	3.5611	4.0738	4.2116	3.9100	4.5280	2.1846	2.1563	2.1620
C5	2.4831	1.5192	3.7338	3.1217		4.2338	4.2338	2.1321	2.1682	4.5446	4.0799	2.6851	3.8174	1.0935	1.0927	1.0941	3.9093	4.3775	5.2815	4.9494	4.0863	4.9280
C6	2.4831	3.1217	1.5192	3.7338	4.2338		4.2338	2.6851	3.8174	2.1322	2.1682	4.5446	4.0799	4.9494	4.0863	4.9280	1.0935	1.0927	1.0941	3.9093	4.3775	5.2815
C7	2.4831	3.7338	3.1217	1.5192	4.2338	4.2338		4.5446	4.0799	2.6851	3.8174	2.1322	2.1682	3.9093	4.3775	5.2815	4.9494	4.0863	4.9280	1.0935	1.0927	1.0941
H8	2.0746	1.0934	2.4640	3.3204	2.1321	2.6851	4.5446		1.7557	3.5321	2.5323	3.5321	3.6752	3.0650	2.4782	2.4604	2.1396	3.2650	3.5676	4.8396	4.6820	5.4320
H9	2.1218	1.1072	2.8491	2.5820	2.1682	3.8174	4.0799	1.7557		3.6752	2.6110	2.5323	2.6110	2.5535	3.0757	2.4925	3.6349	4.4317	4.6187	4.5805	4.4806	4.6920
H10	2.0746	3.3204	1.0934	2.4640	4.5446	2.1322	2.6851	3.5321	3.6752		1.7557	3.5321	2.5323	4.8396	4.6820	5.4320	3.0650	2.4782	2.4604	2.1396	3.2650	3.5676
H11	2.1218	2.5820	1.1072	2.8491	4.0799	2.1682	3.8174	2.5323	2.6110	1.7557		3.6752	2.6110	4.5805	4.4806	4.6920	2.5535	3.0757	2.4925	3.6349	4.4317	4.6187
H12	2.0746	2.4640	3.3204	1.0934	2.6851	4.5446	2.1322	3.5321	2.5323	3.5321	3.6752		1.7557	2.1396	3.2650	3.5676	4.8396	4.6820	5.4320	3.0650	2.4782	2.4604
H13	2.1218	2.8491	2.5820	1.1072	3.8174	4.0799	2.1682	3.6752	2.6110	2.5323	2.6110	1.7557		3.6349	4.4317	4.6187	4.5805	4.4806	4.6920	2.5535	3.0757	2.4925
H14	2.8017	2.1846	4.2116	2.9087	1.0935	4.9494	3.9093	3.0650	2.5535	4.8396	4.5805	2.1396	3.6349		1.7653	1.7612	4.8007	5.0206	5.9958	4.8007	3.7462	4.4036
H15	2.7344	2.1563	3.9100	3.5611	1.0927	4.0863	4.3775	2.4782	3.0757	4.6820	4.4806	3.2650	4.4317	1.7653		1.7747	3.7462	3.9850	5.1708	5.0206	3.9850	5.1759
H16	3.4227	2.1620	4.5280	4.0738	1.0941	4.9280	5.2815	2.4604	2.4925	5.4320	4.6920	3.5676	4.6187	1.7612	1.7747		4.4036	5.1759	5.9257	5.9958	5.1708	5.9257
H17	2.8017	2.9087	2.1846	4.2116	3.9093	1.0935	4.9494	2.1396	3.6349	3.0650	2.5535	4.8396	4.5805	4.8007	3.7462	4.4036		1.7653	1.7612	4.8007	5.0206	5.9958
H18	2.7344	3.5611	2.1563	3.9100	4.3775	1.0927	4.0863	3.2650	4.4317	2.4782	3.0757	4.6820	4.4806	5.0206	3.9850	5.1759	1.7653		1.7747	3.7462	3.9850	5.1708
H19	3.4227	4.0738	2.1620	4.5280	5.2815	1.0941	4.9280	3.5676	4.6187	2.4604	2.4925	5.4320	4.6920	5.9958	5.1708	5.9257	1.7612	1.7747		4.4036	5.1759	5.9257
H20	2.8017	4.2116	2.9087	2.1846	4.9494	3.9093	1.0935	4.8396	4.5805	2.1396	3.6349	3.0650	2.5535	4.8007	5.0206	5.9958	4.8007	3.7462	4.4036		1.7653	1.7612
H21	2.7344	3.9100	3.5611	2.1563	4.0863	4.3775	1.0927	4.6820	4.4806	3.2650	4.4317	2.4782	3.0757	3.7462	3.9850	5.1708	5.0206	3.9850	5.1759	1.7653		1.7747
H22	3.4227	4.5280	4.0738	2.1620	4.9280	5.2815	1.0941	5.4320	4.6920	3.5676	4.6187	2.4604	2.4925	4.4036	5.1759	5.9257	5.9958	5.1708	5.9257	1.7612	1.7747

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.088	N1	C2	H8	108.035
N1	C2	H9	110.961	N1	C3	C6	113.088
N1	C3	H10	108.035	N1	C3	H11	110.961
N1	C4	C7	113.088	N1	C4	H12	108.035
N1	C4	H13	110.961	C2	N1	C3	111.632
C2	N1	C4	111.632	C2	C5	H14	112.449
C2	C5	H15	110.219	C2	C5	H16	110.591
C3	N1	C4	111.632	C3	C6	H17	112.449
C3	C6	H18	110.219	C3	C6	H19	110.591
C4	C7	H20	112.449	C4	C7	H21	110.219
C4	C7	H22	110.591	C5	C2	H8	108.285
C5	C2	H9	110.300	C6	C3	H10	108.285
C6	C3	H11	110.300	C7	C4	H12	108.285
C7	C4	H13	110.300	H8	C2	H9	105.847
H10	C3	H11	105.847	H12	C4	H13	105.847
H14	C5	H15	107.699	H14	C5	H16	107.241
H15	C5	H16	108.494	H17	C6	H18	107.699
H17	C6	H19	107.241	H18	C6	H19	108.494
H20	C7	H21	107.699	H20	C7	H22	107.241
H21	C7	H22	108.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.269
2	C	-0.356
3	C	-0.356
4	C	-0.356
5	C	-0.642
6	C	-0.642
7	C	-0.642
8	H	0.224
9	H	0.196
10	H	0.224
11	H	0.196
12	H	0.224
13	H	0.196
14	H	0.220
15	H	0.229
16	H	0.218
17	H	0.220
18	H	0.229
19	H	0.218
20	H	0.220
21	H	0.229
22	H	0.218

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	0.558	0.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.597	0.000	0.000
y	0.000	-46.597	0.000
z	0.000	0.000	-49.222

Traceless
	x	y	z
x	1.312	0.000	0.000
y	0.000	1.312	0.000
z	0.000	0.000	-2.625

Polar
3z²-r²	-5.250
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	12.217	0.000	0.000
y	0.000	12.217	-0.000
z	0.000	-0.000	10.580

<r²> (average value of r²) Å²

<r²>	286.373
(<r²>)^1/2	16.923

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)