CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-52.814484
Energy at 298.15K	-52.831387
HF Energy	-52.814484
Nuclear repulsion energy	191.061347

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3014	96.65
2	A	3106	2999	14.93
3	A	3089	2983	0.98
4	A	3044	2939	6.14
5	A	2936	2835	260.50
6	A	1521	1469	10.33
7	A	1490	1439	0.97
8	A	1487	1436	2.64
9	A	1419	1370	8.83
10	A	1394	1346	0.55
11	A	1313	1268	2.74
12	A	1162	1122	15.38
13	A	1077	1040	2.91
14	A	1019	984	6.27
15	A	803	775	0.08
16	A	743	718	10.02
17	A	428	413	3.08
18	A	311	301	1.09
19	A	181	174	1.03
20	A	74	72	0.01
21	E	3124	3017	73.80
21	E	3124	3017	73.79
22	E	3110	3003	71.30
22	E	3110	3003	71.33
23	E	3085	2979	20.52
23	E	3085	2979	20.53
24	E	3043	2939	47.77
24	E	3043	2939	47.77
25	E	2922	2822	18.83
25	E	2922	2822	18.85
26	E	1512	1460	4.75
26	E	1512	1460	4.75
27	E	1499	1448	0.87
27	E	1499	1448	0.87
28	E	1487	1436	3.56
28	E	1487	1436	3.56
29	E	1418	1369	22.55
29	E	1418	1369	22.56
30	E	1381	1334	5.89
30	E	1381	1334	5.89
31	E	1319	1273	21.97
31	E	1319	1273	21.97
32	E	1221	1179	20.63
32	E	1221	1179	20.63
33	E	1094	1056	8.25
33	E	1094	1056	8.24
34	E	1077	1040	22.31
34	E	1077	1040	22.31
35	E	917	885	0.83
35	E	917	885	0.83
36	E	786	759	4.12
36	E	786	759	4.12
37	E	466	450	3.13
37	E	466	450	3.13
38	E	298	288	0.54
38	E	298	288	0.54
39	E	211	204	0.01
39	E	211	204	0.01
40	E	87	84	0.26
40	E	87	84	0.26

Unscaled Zero Point Vibrational Energy (zpe) 44913.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 43373.3 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 B3LYP/CEP-31G*

A	B	C
0.07545	0.07545	0.04273

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.045
C2	0.351	1.363	-0.420
C3	1.005	-0.985	-0.420
C4	-1.355	-0.377	-0.420
C5	-0.335	2.480	0.402
C6	2.315	-0.950	0.402
C7	-1.980	-1.530	0.402
H8	1.441	1.490	-0.323
H9	0.117	1.491	-1.504
H10	0.570	-1.993	-0.323
H11	1.233	-0.847	-1.504
H12	-2.011	0.503	-0.323
H13	-1.350	-0.644	-1.504
H14	-1.435	2.451	0.317
H15	-0.073	2.382	1.469
H16	0.000	3.472	0.047
H17	2.840	0.017	0.317
H18	2.099	-1.128	1.469
H19	3.007	-1.736	0.047
H20	-1.406	-2.468	0.317
H21	-2.026	-1.254	1.469
H22	-3.007	-1.736	0.047

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		1.4818	1.4818	1.4818	2.5280	2.5280	2.5280	2.1050	2.1527	2.1050	2.1527	2.1050	2.1527	2.8534	2.7761	3.4724	2.8534	2.7761	3.4724	2.8534	2.7761	3.4724
C2	1.4818		2.4370	2.4370	1.5476	3.1437	3.8050	1.1016	1.1158	3.3639	2.6138	2.5153	2.8450	2.2174	2.1882	2.1894	2.9243	3.5816	4.1081	4.2782	4.0081	4.5933
C3	1.4818	2.4370		2.4370	3.8050	1.5476	3.1437	2.5153	2.8450	1.1016	1.1158	3.3639	2.6138	4.2782	4.0081	4.5933	2.2174	2.1882	2.1894	2.9243	3.5816	4.1081
C4	1.4818	2.4370	2.4370		3.1437	3.8050	1.5476	3.3639	2.6138	2.5153	2.8450	1.1016	1.1158	2.9243	3.5816	4.1081	4.2782	4.0081	4.5933	2.2174	2.1882	2.1894
C5	2.5280	1.5476	3.8050	3.1437		4.3347	4.3347	2.1582	2.1937	4.6207	4.1420	2.6914	3.7979	1.1034	1.1037	1.1055	4.0197	4.4811	5.3919	5.0636	4.2357	5.0045
C6	2.5280	3.1437	1.5476	3.8050	4.3347		4.3347	2.6914	3.7979	2.1582	2.1937	4.6207	4.1420	5.0636	4.2357	5.0045	1.1034	1.1037	1.1055	4.0197	4.4811	5.3919
C7	2.5280	3.8050	3.1437	1.5476	4.3347	4.3347		4.6207	4.1420	2.6914	3.7979	2.1582	2.1937	4.0197	4.4811	5.3919	5.0636	4.2357	5.0045	1.1034	1.1037	1.1055
H8	2.1050	1.1016	2.5153	3.3639	2.1582	2.6914	4.6207		1.7743	3.5900	2.6264	3.5900	3.7064	3.0985	2.5092	2.4784	2.1303	3.2400	3.6054	4.9171	4.7705	5.5073
H9	2.1527	1.1158	2.8450	2.6138	2.1937	3.7979	4.1420	1.7743		3.7064	2.5906	2.6264	2.5906	2.5772	3.1092	2.5189	3.5924	4.4301	4.6018	4.6159	4.5786	4.7519
H10	2.1050	3.3639	1.1016	2.5153	4.6207	2.1582	2.6914	3.5900	3.7064		1.7743	3.5900	2.6264	4.9171	4.7705	5.5073	3.0985	2.5092	2.4784	2.1303	3.2400	3.6054
H11	2.1527	2.6138	1.1158	2.8450	4.1420	2.1937	3.7979	2.6264	2.5906	1.7743		3.7064	2.5906	4.6159	4.5786	4.7519	2.5772	3.1092	2.5189	3.5924	4.4301	4.6018
H12	2.1050	2.5153	3.3639	1.1016	2.6914	4.6207	2.1582	3.5900	2.6264	3.5900	3.7064		1.7743	2.1303	3.2400	3.6054	4.9171	4.7705	5.5073	3.0985	2.5092	2.4784
H13	2.1527	2.8450	2.6138	1.1158	3.7979	4.1420	2.1937	3.7064	2.5906	2.6264	2.5906	1.7743		3.5924	4.4301	4.6018	4.6159	4.5786	4.7519	2.5772	3.1092	2.5189
H14	2.8534	2.2174	4.2782	2.9243	1.1034	5.0636	4.0197	3.0985	2.5772	4.9171	4.6159	2.1303	3.5924		1.7857	1.7812	4.9197	5.1599	6.1105	4.9197	3.9251	4.4814
H15	2.7761	2.1882	4.0081	3.5816	1.1037	4.2357	4.4811	2.5092	3.1092	4.7705	4.5786	3.2400	4.4301	1.7857		1.7936	3.9251	4.1268	5.3350	5.1599	4.1268	5.2526
H16	3.4724	2.1894	4.5933	4.1081	1.1055	5.0045	5.3919	2.4784	2.5189	5.5073	4.7519	3.6054	4.6018	1.7812	1.7936		4.4813	5.2526	6.0144	6.1105	5.3350	6.0144
H17	2.8534	2.9243	2.2174	4.2782	4.0197	1.1034	5.0636	2.1303	3.5924	3.0985	2.5772	4.9171	4.6159	4.9197	3.9251	4.4813		1.7857	1.7812	4.9197	5.1599	6.1105
H18	2.7761	3.5816	2.1882	4.0081	4.4811	1.1037	4.2357	3.2400	4.4301	2.5092	3.1092	4.7705	4.5786	5.1599	4.1268	5.2526	1.7857		1.7936	3.9251	4.1268	5.3350
H19	3.4724	4.1081	2.1894	4.5933	5.3919	1.1055	5.0045	3.6054	4.6018	2.4784	2.5189	5.5073	4.7519	6.1105	5.3350	6.0144	1.7812	1.7936		4.4813	5.2526	6.0144
H20	2.8534	4.2782	2.9243	2.2174	5.0636	4.0197	1.1034	4.9171	4.6159	2.1303	3.5924	3.0985	2.5772	4.9197	5.1599	6.1105	4.9197	3.9251	4.4813		1.7857	1.7812
H21	2.7761	4.0081	3.5816	2.1882	4.2357	4.4811	1.1037	4.7705	4.5786	3.2400	4.4301	2.5092	3.1092	3.9251	4.1268	5.3350	5.1599	4.1268	5.2526	1.7857		1.7936
H22	3.4724	4.5933	4.1081	2.1894	5.0045	5.3919	1.1055	5.5073	4.7519	3.6054	4.6018	2.4784	2.5189	4.4814	5.2526	6.0144	6.1105	5.3350	6.0144	1.7812	1.7936

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.109	N1	C2	H8	108.235
N1	C2	H9	111.149	N1	C3	C6	113.109
N1	C3	H10	108.235	N1	C3	H11	111.149
N1	C4	C7	113.109	N1	C4	H12	108.235
N1	C4	H13	111.149	C2	N1	C3	110.633
C2	N1	C4	110.633	C2	C5	H14	112.450
C2	C5	H15	110.114	C2	C5	H16	110.106
C3	N1	C4	110.633	C3	C6	H17	112.450
C3	C6	H18	110.114	C3	C6	H19	110.106
C4	C7	H20	112.450	C4	C7	H21	110.114
C4	C7	H22	110.106	C5	C2	H8	107.923
C5	C2	H9	109.844	C6	C3	H10	107.923
C6	C3	H11	109.844	C7	C4	H12	107.923
C7	C4	H13	109.844	H8	C2	H9	106.284
H10	C3	H11	106.284	H12	C4	H13	106.284
H14	C5	H15	108.010	H14	C5	H16	107.484
H15	C5	H16	108.558	H17	C6	H18	108.010
H17	C6	H19	107.484	H18	C6	H19	108.558
H20	C7	H21	108.010	H20	C7	H22	107.484
H21	C7	H22	108.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.053
2	C	-0.299
3	C	-0.299
4	C	-0.299
5	C	-0.392
6	C	-0.392
7	C	-0.392
8	H	0.166
9	H	0.106
10	H	0.166
11	H	0.106
12	H	0.166
13	H	0.106
14	H	0.138
15	H	0.150
16	H	0.149
17	H	0.138
18	H	0.150
19	H	0.149
20	H	0.138
21	H	0.150
22	H	0.149

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	-0.787	0.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.534	0.000	0.000
y	0.000	-45.534	0.000
z	0.000	0.000	-47.706

Traceless
	x	y	z
x	1.086	0.000	0.000
y	0.000	1.086	0.000
z	0.000	0.000	-2.172

Polar
3z²-r²	-4.343
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	11.535	0.001	0.000
y	0.001	11.534	-0.000
z	0.000	-0.000	9.273

<r²> (average value of r²) Å²

<r²>	242.759
(<r²>)^1/2	15.581

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)