CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-292.023486
Energy at 298.15K	-292.040356
HF Energy	-292.023486
Nuclear repulsion energy	334.231511

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3031	18.98
2	A	3054	3019	4.63
3	A	3018	2984	12.78
4	A	2981	2947	21.06
5	A	2846	2814	256.01
6	A	1467	1450	13.54
7	A	1445	1429	3.93
8	A	1437	1421	0.43
9	A	1370	1354	22.08
10	A	1343	1328	1.37
11	A	1277	1263	6.60
12	A	1129	1116	13.65
13	A	1054	1041	1.23
14	A	1009	998	11.60
15	A	789	780	0.15
16	A	731	722	13.77
17	A	428	423	3.02
18	A	295	292	0.89
19	A	184	182	1.15
20	A	91	90	0.25
21	E	3067	3032	32.92
21	E	3067	3032	30.45
22	E	3056	3022	55.71
22	E	3056	3021	54.09
23	E	3019	2985	14.01
23	E	3019	2985	10.50
24	E	2980	2946	30.58
24	E	2980	2946	31.40
25	E	2833	2801	31.24
25	E	2832	2799	31.74
26	E	1462	1445	8.42
26	E	1461	1444	7.44
27	E	1454	1437	3.92
27	E	1453	1437	4.34
28	E	1438	1422	1.57
28	E	1438	1422	1.98
29	E	1370	1354	22.05
29	E	1369	1354	22.96
30	E	1352	1337	0.07
30	E	1344	1328	0.91
31	E	1282	1268	22.98
31	E	1281	1266	23.27
32	E	1194	1180	24.21
32	E	1193	1180	24.22
33	E	1069	1057	13.07
33	E	1069	1057	14.39
34	E	1061	1049	21.33
34	E	1060	1048	21.25
35	E	907	896	1.40
35	E	906	896	1.43
36	E	777	769	3.72
36	E	776	767	3.78
37	E	466	461	2.21
37	E	465	459	2.21
38	E	300	296	0.30
38	E	299	296	0.53
39	E	211	209	0.04
39	E	207	205	0.03
40	E	85	84	0.25
40	E	82	81	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43875.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 43375.7 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 PBEPBE/6-31+G**

A	B	C
0.07616	0.07616	0.04338

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.012
C2	0.342	1.363	-0.428
C3	1.009	-0.978	-0.428
C4	-1.351	-0.385	-0.428
C5	-0.317	2.458	0.416
C6	2.287	-0.955	0.416
C7	-1.970	-1.503	0.416
H8	1.436	1.477	-0.351
H9	0.092	1.507	-1.508
H10	0.561	-1.982	-0.351
H11	1.259	-0.833	-1.508
H12	-1.997	0.505	-0.351
H13	-1.351	-0.674	-1.508
H14	-1.418	2.426	0.362
H15	-0.027	2.353	1.475
H16	0.000	3.454	0.062
H17	2.810	0.015	0.362
H18	2.051	-1.153	1.475
H19	2.991	-1.727	0.062
H20	-1.392	-2.440	0.362
H21	-2.024	-1.200	1.475
H22	-2.991	-1.727	0.062

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		1.4725	1.4725	1.4725	2.5110	2.5110	2.5110	2.0919	2.1424	2.0919	2.1424	2.0919	2.1424	2.8313	2.7703	3.4540	2.8313	2.7703	3.4540	2.8313	2.7703	3.4540
C2	1.4725		2.4338	2.4338	1.5317	3.1412	3.7782	1.1027	1.1184	3.3532	2.6131	2.4928	2.8603	2.2022	2.1762	2.1745	2.9206	3.5873	4.0992	4.2540	3.9731	4.5712
C3	1.4725	2.4338		2.4338	3.7782	1.5317	3.1412	2.4928	2.8603	1.1027	1.1184	3.3532	2.6131	4.2540	3.9731	4.5712	2.2022	2.1762	2.1745	2.9206	3.5873	4.0992
C4	1.4725	2.4338	2.4338		3.1412	3.7782	1.5317	3.3532	2.6131	2.4928	2.8603	1.1027	1.1184	2.9206	3.5873	4.0992	4.2540	3.9731	4.5712	2.2022	2.1762	2.1745
C5	2.5110	1.5317	3.7782	3.1412		4.2925	4.2925	2.1500	2.1856	4.5907	4.1250	2.6883	3.8188	1.1027	1.1021	1.1032	3.9681	4.4454	5.3459	5.0154	4.1731	4.9789
C6	2.5110	3.1412	1.5317	3.7782	4.2925		4.2925	2.6883	3.8188	2.1500	2.1856	4.5907	4.1250	5.0154	4.1731	4.9789	1.1027	1.1021	1.1032	3.9681	4.4454	5.3459
C7	2.5110	3.7782	3.1412	1.5317	4.2925	4.2925		4.5907	4.1250	2.6883	3.8188	2.1500	2.1856	3.9681	4.4454	5.3459	5.0154	4.1731	4.9789	1.1027	1.1021	1.1032
H8	2.0919	1.1027	2.4928	3.3532	2.1500	2.6883	4.5907		1.7744	3.5683	2.5897	3.5683	3.7057	3.0904	2.4981	2.4778	2.1291	3.2598	3.5853	4.8840	4.7402	5.4804
H9	2.1424	1.1184	2.8603	2.6131	2.1856	3.8188	4.1250	1.7744		3.7057	2.6143	2.5897	2.6143	2.5730	3.1030	2.5033	3.6209	4.4508	4.6183	4.6129	4.5496	4.7354
H10	2.0919	3.3532	1.1027	2.4928	4.5907	2.1500	2.6883	3.5683	3.7057		1.7744	3.5683	2.5897	4.8840	4.7402	5.4804	3.0904	2.4981	2.4778	2.1291	3.2598	3.5853
H11	2.1424	2.6131	1.1184	2.8603	4.1250	2.1856	3.8188	2.5897	2.6143	1.7744		3.7057	2.6143	4.6129	4.5496	4.7354	2.5730	3.1030	2.5033	3.6209	4.4508	4.6183
H12	2.0919	2.4928	3.3532	1.1027	2.6883	4.5907	2.1500	3.5683	2.5897	3.5683	3.7057		1.7744	2.1291	3.2598	3.5853	4.8840	4.7402	5.4804	3.0904	2.4981	2.4778
H13	2.1424	2.8603	2.6131	1.1184	3.8188	4.1250	2.1856	3.7057	2.6143	2.5897	2.6143	1.7744		3.6209	4.4508	4.6183	4.6129	4.5496	4.7354	2.5730	3.1030	2.5033
H14	2.8313	2.2022	4.2540	2.9206	1.1027	5.0154	3.9681	3.0904	2.5730	4.8840	4.6129	2.1291	3.6209		1.7821	1.7764	4.8663	5.1063	6.0637	4.8663	3.8409	4.4508
H15	2.7703	2.1762	3.9731	3.5873	1.1021	4.1731	4.4454	2.4981	3.1030	4.7402	4.5496	3.2598	4.4508	1.7821		1.7910	3.8409	4.0751	5.2676	5.1063	4.0751	5.2363
H16	3.4540	2.1745	4.5712	4.0992	1.1032	4.9789	5.3459	2.4778	2.5033	5.4804	4.7354	3.5853	4.6183	1.7764	1.7910		4.4508	5.2363	5.9819	6.0637	5.2676	5.9819
H17	2.8313	2.9206	2.2022	4.2540	3.9681	1.1027	5.0154	2.1291	3.6209	3.0904	2.5730	4.8840	4.6129	4.8663	3.8409	4.4508		1.7821	1.7764	4.8663	5.1063	6.0637
H18	2.7703	3.5873	2.1762	3.9731	4.4454	1.1021	4.1731	3.2598	4.4508	2.4981	3.1030	4.7402	4.5496	5.1063	4.0751	5.2363	1.7821		1.7910	3.8409	4.0751	5.2676
H19	3.4540	4.0992	2.1745	4.5712	5.3459	1.1032	4.9789	3.5853	4.6183	2.4778	2.5033	5.4804	4.7354	6.0637	5.2676	5.9819	1.7764	1.7910		4.4508	5.2363	5.9819
H20	2.8313	4.2540	2.9206	2.2022	5.0154	3.9681	1.1027	4.8840	4.6129	2.1291	3.6209	3.0904	2.5730	4.8663	5.1063	6.0637	4.8663	3.8409	4.4508		1.7821	1.7764
H21	2.7703	3.9731	3.5873	2.1762	4.1731	4.4454	1.1021	4.7402	4.5496	3.2598	4.4508	2.4981	3.1030	3.8409	4.0751	5.2676	5.1063	4.0751	5.2363	1.7821		1.7910
H22	3.4540	4.5712	4.0992	2.1745	4.9789	5.3459	1.1032	5.4804	4.7354	3.5853	4.6183	2.4778	2.5033	4.4508	5.2363	5.9819	6.0637	5.2676	5.9819	1.7764	1.7910

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.398	N1	C2	H8	107.786
N1	C2	H9	110.831	N1	C3	C6	113.398
N1	C3	H10	107.786	N1	C3	H11	110.831
N1	C4	C7	113.398	N1	C4	H12	107.786
N1	C4	H13	110.831	C2	N1	C3	111.472
C2	N1	C4	111.472	C2	C5	H14	112.408
C2	C5	H15	110.374	C2	C5	H16	110.175
C3	N1	C4	111.472	C3	C6	H17	112.408
C3	C6	H18	110.374	C3	C6	H19	110.175
C4	C7	H20	112.408	C4	C7	H21	110.374
C4	C7	H22	110.175	C5	C2	H8	108.301
C5	C2	H9	110.148	C6	C3	H10	108.301
C6	C3	H11	110.148	C7	C4	H12	108.301
C7	C4	H13	110.148	H8	C2	H9	106.049
H10	C3	H11	106.049	H12	C4	H13	106.049
H14	C5	H15	107.861	H14	C5	H16	107.279
H15	C5	H16	108.610	H17	C6	H18	107.861
H17	C6	H19	107.279	H18	C6	H19	108.610
H20	C7	H21	107.861	H20	C7	H22	107.279
H21	C7	H22	108.610

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.077
2	C	-0.295
3	C	-0.295
4	C	-0.295
5	C	-0.536
6	C	-0.536
7	C	-0.536
8	H	0.149
9	H	0.151
10	H	0.149
11	H	0.151
12	H	0.149
13	H	0.151
14	H	0.159
15	H	0.183
16	H	0.164
17	H	0.159
18	H	0.183
19	H	0.164
20	H	0.159
21	H	0.183
22	H	0.164

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	-0.440	0.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.154	0.000	-0.000
y	0.000	-47.154	-0.000
z	-0.000	-0.000	-50.481

Traceless
	x	y	z
x	1.663	0.000	-0.000
y	0.000	1.664	-0.000
z	-0.000	-0.000	-3.327

Polar
3z²-r²	-6.654
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	13.796	0.000	0.000
y	0.000	13.795	0.000
z	0.000	0.000	12.230

<r²> (average value of r²) Å²

<r²>	292.419
(<r²>)^1/2	17.100

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)