CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-292.258112
Energy at 298.15K	-292.275031
HF Energy	-292.258112
Nuclear repulsion energy	334.727810

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3023	41.93
2	A	3075	3022	39.43
3	A	3074	3021	62.09
4	A	3064	3011	64.13
5	A	3064	3011	60.58
6	A	3061	3008	9.30
7	A	3037	2985	2.10
8	A	3035	2983	18.57
9	A	3034	2982	17.43
10	A	2989	2938	25.68
11	A	2988	2937	39.59
12	A	2987	2936	41.87
13	A	2865	2816	287.93
14	A	2850	2801	33.17
15	A	2849	2800	33.47
16	A	1490	1465	11.15
17	A	1486	1461	7.66
18	A	1484	1459	6.38
19	A	1477	1452	0.86
20	A	1476	1451	2.16
21	A	1469	1443	2.10
22	A	1462	1437	1.81
23	A	1461	1436	1.07
24	A	1461	1436	1.99
25	A	1393	1369	20.46
26	A	1392	1368	20.02
27	A	1392	1368	20.08
28	A	1377	1353	0.28
29	A	1367	1344	2.76
30	A	1367	1344	2.67
31	A	1300	1278	22.37
32	A	1299	1277	21.49
33	A	1298	1275	8.79
34	A	1207	1186	22.45
35	A	1206	1186	22.70
36	A	1145	1125	11.89
37	A	1080	1061	5.97
38	A	1079	1060	5.94
39	A	1068	1050	3.14
40	A	1062	1043	35.97
41	A	1060	1042	35.48
42	A	1005	988	7.86
43	A	911	896	1.70
44	A	911	895	1.72
45	A	799	786	0.09
46	A	789	776	3.81
47	A	787	774	3.77
48	A	732	719	14.46
49	A	471	463	1.90
50	A	469	461	1.92
51	A	436	428	3.04
52	A	311	306	0.33
53	A	310	304	0.50
54	A	298	293	0.94
55	A	211	208	0.03
56	A	209	206	0.03
57	A	183	180	1.10
58	A	83	82	0.21
59	A	81	79	0.13
60	A	72	71	0.13

Unscaled Zero Point Vibrational Energy (zpe) 44236.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 43476.0 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 B97D3/6-31+G**

A	B	C
0.07631	0.07626	0.04371

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.005
C2	1.012	0.977	0.441
C3	-1.351	0.388	0.441
C4	0.341	-1.364	0.441
C5	2.271	0.962	-0.432
C6	-1.970	1.484	-0.432
C7	-0.302	-2.448	-0.431
H8	0.563	1.977	0.383
H9	1.281	0.819	1.509
H10	-1.993	-0.501	0.385
H11	-1.348	0.701	1.509
H12	1.431	-1.475	0.383
H13	0.069	-1.518	1.509
H14	2.785	-0.008	-0.402
H15	2.010	1.174	-1.477
H16	2.984	1.724	-0.084
H17	-1.387	2.415	-0.404
H18	-2.024	1.151	-1.476
H19	-2.986	1.720	-0.083
H20	-1.399	-2.408	-0.401
H21	0.012	-2.327	-1.477
H22	0.002	-3.445	-0.083

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		1.4720	1.4720	1.4720	2.5049	2.5050	2.5049	2.0900	2.1383	2.0896	2.1382	2.0900	2.1383	2.8144	2.7593	3.4470	2.8143	2.7596	3.4469	2.8144	2.7591	3.4469
C2	1.4720		2.4353	2.4353	1.5323	3.1477	3.7702	1.0977	1.1132	3.3486	2.6051	2.4887	2.8732	2.1966	2.1708	2.1731	2.9210	3.5944	4.0993	4.2398	3.9487	4.5664
C3	1.4720	2.4353		2.4353	3.7704	1.5322	3.1468	2.4889	2.8732	1.0976	1.1131	3.3490	2.6058	4.2398	3.9492	4.5667	2.1965	2.1707	2.1729	2.9199	3.5927	4.0988
C4	1.4720	2.4353	2.4353		3.1464	3.7701	1.5323	3.3491	2.6058	2.4879	2.8738	1.0977	1.1131	2.9193	3.5924	4.0985	4.2398	3.9484	4.5662	2.1966	2.1707	2.1730
C5	2.5049	1.5323	3.7704	3.1464		4.2734	4.2719	2.1477	2.1835	4.5815	4.1154	2.7040	3.8429	1.0983	1.0980	1.0995	3.9360	4.4246	5.3228	4.9829	4.1251	4.9697
C6	2.5050	3.1477	1.5322	3.7701	4.2734		4.2714	2.7061	3.8443	2.1476	2.1835	4.5816	4.1159	4.9838	4.1266	4.9717	1.0983	1.0980	1.0995	3.9338	4.4214	5.3212
C7	2.5049	3.7702	3.1468	1.5323	4.2719	4.2714		4.5817	4.1160	2.7042	3.8441	2.1476	2.1836	3.9345	4.4221	5.3217	4.9821	4.1239	4.9696	1.0983	1.0980	1.0995
H8	2.0900	1.0977	2.4889	3.3491	2.1477	2.7061	4.5817		1.7678	3.5601	2.5591	3.5600	3.7052	3.0814	2.4897	2.4783	2.1477	3.2914	3.5883	4.8675	4.7212	5.4715
H9	2.1383	1.1132	2.8732	2.6058	2.1835	3.8443	4.1160	1.7678		3.7042	2.6318	2.5600	2.6323	2.5684	3.0941	2.5012	3.6502	4.4661	4.6422	4.6090	4.5190	4.7281
H10	2.0896	3.3486	1.0976	2.4879	4.5815	2.1476	2.7042	3.5601	3.7042		1.7678	3.5593	2.5587	4.8668	4.7217	5.4713	3.0813	2.4893	2.4783	2.1457	3.2891	3.5868
H11	2.1382	2.6051	1.1131	2.8738	4.1154	2.1835	3.8441	2.5591	2.6318	1.7678		3.7054	2.6332	4.6085	4.5187	4.7275	2.5688	3.0941	2.5009	3.6494	4.4651	4.6427
H12	2.0900	2.4887	3.3490	1.0977	2.7040	4.5816	2.1476	3.5600	2.5600	3.5593	3.7054		1.7676	2.1451	3.2884	3.5869	4.8675	4.7214	5.4714	3.0813	2.4895	2.4780
H13	2.1383	2.8732	2.6058	1.1131	3.8429	4.1159	2.1836	3.7052	2.6323	2.5587	2.6332	1.7676		3.6478	4.4643	4.6415	4.6094	4.5186	4.7279	2.5687	3.0941	2.5012
H14	2.8144	2.1966	4.2398	2.9193	1.0983	4.9838	3.9345	3.0814	2.5684	4.8668	4.6085	2.1451	3.6478		1.7759	1.7725	4.8243	5.0620	6.0323	4.8232	3.7711	4.4339
H15	2.7593	2.1708	3.9492	3.5924	1.0980	4.1266	4.4221	2.4897	3.0941	4.7217	4.5187	3.2884	4.4643	1.7759		1.7864	3.7721	4.0341	5.2152	5.0603	4.0311	5.2261
H16	3.4470	2.1731	4.5667	4.0985	1.0995	4.9717	5.3217	2.4783	2.5012	5.4713	4.7275	3.5869	4.6415	1.7725	1.7864		4.4362	5.2292	5.9693	6.0317	5.2138	5.9678
H17	2.8143	2.9210	2.1965	4.2398	3.9360	1.0983	4.9821	2.1477	3.6502	3.0813	2.5688	4.8675	4.6094	4.8243	3.7721	4.4362		1.7759	1.7725	4.8224	5.0590	6.0311
H18	2.7596	3.5944	2.1707	3.9484	4.4246	1.0980	4.1239	3.2914	4.4661	2.4893	3.0941	4.7214	4.5186	5.0620	4.0341	5.2292	1.7759		1.7865	3.7693	4.0300	5.2125
H19	3.4469	4.0993	2.1729	4.5662	5.3228	1.0995	4.9696	3.5883	4.6422	2.4783	2.5009	5.4714	4.7279	6.0323	5.2152	5.9693	1.7725	1.7865		4.4338	5.2260	5.9676
H20	2.8144	4.2398	2.9199	2.1966	4.9829	3.9338	1.0983	4.8675	4.6090	2.1457	3.6494	3.0813	2.5687	4.8232	5.0603	6.0317	4.8224	3.7693	4.4338		1.7759	1.7726
H21	2.7591	3.9487	3.5927	2.1707	4.1251	4.4214	1.0980	4.7212	4.5190	3.2891	4.4651	2.4895	3.0941	3.7711	4.0311	5.2138	5.0590	4.0300	5.2260	1.7759		1.7865
H22	3.4469	4.5664	4.0988	2.1730	4.9697	5.3212	1.0995	5.4715	4.7281	3.5868	4.6427	2.4780	2.5012	4.4339	5.2261	5.9678	6.0311	5.2125	5.9676	1.7726	1.7865

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.962	N1	C2	H8	107.958
N1	C2	H9	110.850	N1	C3	C6	112.972
N1	C3	H10	107.935	N1	C3	H11	110.843
N1	C4	C7	112.962	N1	C4	H12	107.957
N1	C4	H13	110.850	C2	N1	C3	111.629
C2	N1	C4	111.624	C2	C5	H14	112.178
C2	C5	H15	110.139	C2	C5	H16	110.233
C3	N1	C4	111.630	C3	C6	H17	112.179
C3	C6	H18	110.142	C3	C6	H19	110.221
C4	C7	H20	112.178	C4	C7	H21	110.134
C4	C7	H22	110.226	C5	C2	H8	108.362
C5	C2	H9	110.242	C6	C3	H10	108.361
C6	C3	H11	110.256	C7	C4	H12	108.354
C7	C4	H13	110.258	H8	C2	H9	106.179
H10	C3	H11	106.185	H12	C4	H13	106.171
H14	C5	H15	107.912	H14	C5	H16	107.504
H15	C5	H16	108.764	H17	C6	H18	107.913
H17	C6	H19	107.506	H18	C6	H19	108.770
H20	C7	H21	107.914	H20	C7	H22	107.509
H21	C7	H22	108.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	0.009
2	C	-0.214
3	C	-0.214
4	C	-0.213
5	C	-0.504
6	C	-0.504
7	C	-0.505
8	H	0.132
9	H	0.128
10	H	0.132
11	H	0.128
12	H	0.132
13	H	0.128
14	H	0.143
15	H	0.165
16	H	0.147
17	H	0.143
18	H	0.165
19	H	0.147
20	H	0.143
21	H	0.165
22	H	0.147

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	0.475	0.475
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.041	0.000	-0.001
y	0.000	-47.039	-0.000
z	-0.001	-0.000	-50.098

Traceless
	x	y	z
x	1.528	0.000	-0.001
y	0.000	1.530	-0.000
z	-0.001	-0.000	-3.059

Polar
3z²-r²	-6.117
x²-y²	-0.001
xy	0.000
xz	-0.001
yz	-0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.572	-0.000	0.001
y	-0.000	13.570	0.001
z	0.001	0.001	12.057

<r²> (average value of r²) Å²

<r²>	291.028
(<r²>)^1/2	17.060

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B97D3/6-31+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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)