CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-292.330117
Energy at 298.15K	-292.347208
HF Energy	-292.330117
Nuclear repulsion energy	336.389078

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3016	52.08
2	A	3130	3000	0.69
3	A	3095	2966	0.20
4	A	3056	2929	8.57
5	A	2941	2818	198.34
6	A	1522	1459	9.63
7	A	1499	1437	1.97
8	A	1492	1430	0.64
9	A	1430	1371	14.67
10	A	1404	1346	0.14
11	A	1322	1267	2.88
12	A	1172	1124	10.92
13	A	1092	1047	2.81
14	A	1039	996	6.93
15	A	813	779	0.04
16	A	758	726	11.07
17	A	434	416	3.20
18	A	301	288	1.13
19	A	190	182	0.73
20	A	93	89	0.01
21	E	3147	3016	16.97
21	E	3147	3016	16.97
22	E	3133	3002	64.04
22	E	3133	3002	64.04
23	E	3096	2967	23.16
23	E	3096	2967	23.15
24	E	3055	2928	28.77
24	E	3055	2928	28.77
25	E	2930	2808	19.49
25	E	2930	2808	19.49
26	E	1517	1454	4.30
26	E	1517	1454	4.30
27	E	1507	1445	1.90
27	E	1507	1445	1.90
28	E	1492	1430	1.41
28	E	1492	1430	1.41
29	E	1425	1366	23.54
29	E	1425	1366	23.54
30	E	1394	1336	3.93
30	E	1394	1336	3.93
31	E	1333	1278	25.98
31	E	1333	1278	25.98
32	E	1245	1193	22.65
32	E	1245	1193	22.65
33	E	1108	1062	17.14
33	E	1108	1062	17.14
34	E	1099	1053	13.49
34	E	1099	1053	13.50
35	E	937	898	0.90
35	E	937	898	0.90
36	E	801	767	3.58
36	E	801	767	3.58
37	E	475	455	2.56
37	E	475	455	2.56
38	E	310	298	0.33
38	E	310	298	0.33
39	E	215	206	0.03
39	E	215	206	0.03
40	E	86	82	0.19
40	E	86	82	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45268.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 43385.6 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 B3PW91/6-31G**

A	B	C
0.07704	0.07704	0.04421

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.013
C2	-0.332	1.358	0.442
C3	-1.010	-0.966	0.442
C4	1.342	-0.392	0.442
C5	0.304	2.433	-0.433
C6	-2.259	-0.953	-0.433
C7	1.955	-1.480	-0.433
H8	-1.419	1.472	0.387
H9	-0.063	1.523	1.504
H10	-0.565	-1.965	0.387
H11	-1.287	-0.816	1.504
H12	1.985	0.493	0.387
H13	1.350	-0.707	1.504
H14	1.398	2.399	-0.404
H15	-0.006	2.306	-1.474
H16	0.000	3.429	-0.096
H17	-2.776	0.011	-0.404
H18	-1.994	-1.158	-1.474
H19	-2.970	-1.715	-0.096
H20	1.378	-2.410	-0.404
H21	2.000	-1.148	-1.474
H22	2.970	-1.715	-0.096

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		1.4620	1.4620	1.4620	2.4919	2.4919	2.4919	2.0787	2.1320	2.0787	2.1320	2.0787	2.1320	2.8075	2.7440	3.4310	2.8075	2.7440	3.4310	2.8075	2.7440	3.4310
C2	1.4620		2.4211	2.4211	1.5247	3.1334	3.7477	1.0948	1.1082	3.3317	2.6016	2.4732	2.8673	2.1887	2.1622	2.1657	2.9161	3.5726	4.0852	4.2233	3.9225	4.5421
C3	1.4620	2.4211		2.4211	3.7477	1.5247	3.1334	2.4732	2.8673	1.0948	1.1082	3.3317	2.6016	4.2233	3.9225	4.5421	2.1887	2.1622	2.1657	2.9161	3.5726	4.0852
C4	1.4620	2.4211	2.4211		3.1334	3.7477	1.5247	3.3317	2.6016	2.4732	2.8673	1.0948	1.1082	2.9161	3.5726	4.0852	4.2233	3.9225	4.5421	2.1887	2.1622	2.1657
C5	2.4919	1.5247	3.7477	3.1334		4.2463	4.2463	2.1366	2.1714	4.5573	4.1036	2.6941	3.8343	1.0947	1.0937	1.0951	3.9183	4.3886	5.2946	4.9605	4.0962	4.9416
C6	2.4919	3.1334	1.5247	3.7477	4.2463		4.2463	2.6941	3.8343	2.1366	2.1714	4.5573	4.1036	4.9605	4.0962	4.9416	1.0947	1.0937	1.0951	3.9183	4.3886	5.2946
C7	2.4919	3.7477	3.1334	1.5247	4.2463	4.2463		4.5573	4.1036	2.6941	3.8343	2.1366	2.1714	3.9183	4.3886	5.2946	4.9605	4.0962	4.9416	1.0947	1.0937	1.0951
H8	2.0787	1.0948	2.4732	3.3317	2.1366	2.6941	4.5573		1.7576	3.5418	2.5499	3.5418	3.6968	3.0693	2.4811	2.4654	2.1450	3.2731	3.5768	4.8501	4.6924	5.4455
H9	2.1320	1.1082	2.8673	2.6016	2.1714	3.8343	4.1036	1.7576		3.6968	2.6399	2.5499	2.6399	2.5578	3.0800	2.4898	3.6449	4.4481	4.6358	4.6028	4.5010	4.7161
H10	2.0787	3.3317	1.0948	2.4732	4.5573	2.1366	2.6941	3.5418	3.6968		1.7576	3.5418	2.5499	4.8501	4.6924	5.4455	3.0693	2.4811	2.4654	2.1450	3.2731	3.5768
H11	2.1320	2.6016	1.1082	2.8673	4.1036	2.1714	3.8343	2.5499	2.6399	1.7576		3.6968	2.6399	4.6028	4.5010	4.7161	2.5578	3.0800	2.4898	3.6449	4.4481	4.6358
H12	2.0787	2.4732	3.3317	1.0948	2.6941	4.5573	2.1366	3.5418	2.5499	3.5418	3.6968		1.7576	2.1450	3.2731	3.5768	4.8501	4.6924	5.4455	3.0693	2.4811	2.4654
H13	2.1320	2.8673	2.6016	1.1082	3.8343	4.1036	2.1714	3.6968	2.6399	2.5499	2.6399	1.7576		3.6449	4.4481	4.6358	4.6028	4.5010	4.7161	2.5578	3.0800	2.4898
H14	2.8075	2.1887	4.2233	2.9161	1.0947	4.9605	3.9183	3.0693	2.5578	4.8501	4.6028	2.1450	3.6449		1.7679	1.7638	4.8087	5.0302	6.0077	4.8087	3.7530	4.4142
H15	2.7440	2.1622	3.9225	3.5726	1.0937	4.0962	4.3886	2.4811	3.0800	4.6924	4.5010	3.2731	4.4481	1.7679		1.7779	3.7530	3.9940	5.1815	5.0302	3.9940	5.1885
H16	3.4310	2.1657	4.5421	4.0852	1.0951	4.9416	5.2946	2.4654	2.4898	5.4455	4.7161	3.5768	4.6358	1.7638	1.7779		4.4142	5.1885	5.9397	6.0077	5.1815	5.9397
H17	2.8075	2.9161	2.1887	4.2233	3.9183	1.0947	4.9605	2.1450	3.6449	3.0693	2.5578	4.8501	4.6028	4.8087	3.7530	4.4142		1.7679	1.7638	4.8087	5.0302	6.0077
H18	2.7440	3.5726	2.1622	3.9225	4.3886	1.0937	4.0962	3.2731	4.4481	2.4811	3.0800	4.6924	4.5010	5.0302	3.9940	5.1885	1.7679		1.7779	3.7530	3.9940	5.1815
H19	3.4310	4.0852	2.1657	4.5421	5.2946	1.0951	4.9416	3.5768	4.6358	2.4654	2.4898	5.4455	4.7161	6.0077	5.1815	5.9397	1.7638	1.7779		4.4142	5.1885	5.9397
H20	2.8075	4.2233	2.9161	2.1887	4.9605	3.9183	1.0947	4.8501	4.6028	2.1450	3.6449	3.0693	2.5578	4.8087	5.0302	6.0077	4.8087	3.7530	4.4142		1.7679	1.7638
H21	2.7440	3.9225	3.5726	2.1622	4.0962	4.3886	1.0937	4.6924	4.5010	3.2731	4.4481	2.4811	3.0800	3.7530	3.9940	5.1815	5.0302	3.9940	5.1885	1.7679		1.7779
H22	3.4310	4.5421	4.0852	2.1657	4.9416	5.2946	1.0951	5.4455	4.7161	3.5768	4.6358	2.4654	2.4898	4.4142	5.1885	5.9397	6.0077	5.1815	5.9397	1.7638	1.7779

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.077	N1	C2	H8	107.926
N1	C2	H9	111.354	N1	C3	C6	113.077
N1	C3	H10	107.926	N1	C3	H11	111.354
N1	C4	C7	113.077	N1	C4	H12	107.926
N1	C4	H13	111.354	C2	N1	C3	111.792
C2	N1	C4	111.792	C2	C5	H14	112.312
C2	C5	H15	110.245	C2	C5	H16	110.439
C3	N1	C4	111.792	C3	C6	H17	112.312
C3	C6	H18	110.245	C3	C6	H19	110.439
C4	C7	H20	112.312	C4	C7	H21	110.245
C4	C7	H22	110.439	C5	C2	H8	108.188
C5	C2	H9	110.117	C6	C3	H10	108.188
C6	C3	H11	110.117	C7	C4	H12	108.188
C7	C4	H13	110.117	H8	C2	H9	105.844
H10	C3	H11	105.844	H12	C4	H13	105.844
H14	C5	H15	107.772	H14	C5	H16	107.311
H15	C5	H16	108.630	H17	C6	H18	107.772
H17	C6	H19	107.311	H18	C6	H19	108.630
H20	C7	H21	107.772	H20	C7	H22	107.310
H21	C7	H22	108.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.409
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.383
6	C	-0.383
7	C	-0.383
8	H	0.121
9	H	0.097
10	H	0.121
11	H	0.097
12	H	0.121
13	H	0.097
14	H	0.126
15	H	0.140
16	H	0.122
17	H	0.126
18	H	0.140
19	H	0.122
20	H	0.126
21	H	0.140
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	0.533	0.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.643	0.000	0.000
y	0.000	-45.643	0.000
z	0.000	0.000	-47.998

Traceless
	x	y	z
x	1.178	0.000	0.000
y	0.000	1.178	0.000
z	0.000	0.000	-2.355

Polar
3z²-r²	-4.711
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	11.636	0.000	0.000
y	0.000	11.636	0.000
z	0.000	0.000	9.744

<r²> (average value of r²) Å²

<r²>	287.384
(<r²>)^1/2	16.952

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)