CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-292.336856
Energy at 298.15K	-292.353938
HF Energy	-292.336856
Nuclear repulsion energy	336.125310

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3014	52.08
2	A	3125	3001	2.36
3	A	3097	2974	0.12
4	A	3051	2929	10.25
5	A	2933	2816	245.13
6	A	1513	1453	13.30
7	A	1491	1431	2.34
8	A	1485	1425	1.17
9	A	1420	1364	18.85
10	A	1398	1342	0.08
11	A	1318	1266	6.27
12	A	1168	1121	13.93
13	A	1088	1045	2.07
14	A	1039	997	10.11
15	A	812	780	0.20
16	A	756	726	12.63
17	A	437	419	3.12
18	A	302	290	1.10
19	A	189	181	1.19
20	A	91	87	0.01
21	E	3140	3014	22.69
21	E	3140	3014	22.68
22	E	3128	3003	59.52
22	E	3128	3003	59.51
23	E	3097	2973	17.15
23	E	3097	2973	17.15
24	E	3051	2929	36.00
24	E	3051	2929	36.01
25	E	2921	2804	25.44
25	E	2921	2804	25.44
26	E	1508	1448	8.85
26	E	1508	1448	8.85
27	E	1500	1440	1.71
27	E	1500	1440	1.71
28	E	1485	1426	2.56
28	E	1485	1426	2.56
29	E	1418	1362	25.70
29	E	1418	1362	25.70
30	E	1390	1334	1.70
30	E	1390	1334	1.70
31	E	1327	1274	23.42
31	E	1327	1274	23.43
32	E	1238	1189	24.16
32	E	1238	1189	24.16
33	E	1105	1061	18.72
33	E	1105	1061	18.72
34	E	1095	1052	13.15
34	E	1095	1052	13.15
35	E	934	897	1.07
35	E	934	897	1.07
36	E	799	767	3.55
36	E	799	767	3.55
37	E	476	457	2.17
37	E	476	457	2.17
38	E	308	295	0.30
38	E	308	295	0.30
39	E	212	204	0.03
39	E	212	204	0.03
40	E	88	84	0.23
40	E	88	84	0.23

Unscaled Zero Point Vibrational Energy (zpe) 45143.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 43342.5 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 B3PW91/6-31+G**

A	B	C
0.07692	0.07692	0.04396

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	-0.336	1.357	0.433
C3	-1.007	-0.970	0.433
C4	1.343	-0.387	0.433
C5	0.309	2.442	-0.423
C6	-2.269	-0.953	-0.423
C7	1.960	-1.488	-0.423
H8	-1.423	1.472	0.368
H9	-0.076	1.509	1.500
H10	-0.563	-1.968	0.368
H11	-1.269	-0.821	1.500
H12	1.986	0.497	0.368
H13	1.345	-0.689	1.500
H14	1.402	2.408	-0.384
H15	0.007	2.330	-1.469
H16	0.000	3.433	-0.075
H17	-2.787	0.010	-0.384
H18	-2.021	-1.159	-1.469
H19	-2.973	-1.717	-0.075
H20	1.385	-2.419	-0.384
H21	2.014	-1.171	-1.469
H22	2.973	-1.717	-0.075

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		1.4630	1.4630	1.4630	2.4975	2.4975	2.4975	2.0795	2.1278	2.0795	2.1278	2.0795	2.1278	2.8137	2.7558	3.4341	2.8137	2.7558	3.4341	2.8137	2.7558	3.4341
C2	1.4630		2.4216	2.4216	1.5251	3.1313	3.7554	1.0945	1.1090	3.3335	2.5982	2.4775	2.8551	2.1903	2.1641	2.1637	2.9132	3.5759	4.0814	4.2293	3.9416	4.5452
C3	1.4630	2.4216		2.4216	3.7554	1.5251	3.1313	2.4775	2.8551	1.0945	1.1090	3.3335	2.5982	4.2293	3.9416	4.5452	2.1903	2.1641	2.1637	2.9132	3.5759	4.0814
C4	1.4630	2.4216	2.4216		3.1313	3.7554	1.5251	3.3335	2.5982	2.4775	2.8551	1.0945	1.1090	2.9132	3.5759	4.0814	4.2293	3.9416	4.5452	2.1903	2.1641	2.1637
C5	2.4975	1.5251	3.7554	3.1313		4.2626	4.2626	2.1370	2.1719	4.5642	4.1026	2.6873	3.8173	1.0948	1.0943	1.0956	3.9366	4.4145	5.3089	4.9781	4.1297	4.9508
C6	2.4975	3.1313	1.5251	3.7554	4.2626		4.2626	2.6873	3.8173	2.1370	2.1719	4.5642	4.1026	4.9781	4.1297	4.9508	1.0948	1.0943	1.0956	3.9366	4.4145	5.3089
C7	2.4975	3.7554	3.1313	1.5251	4.2626	4.2626		4.5642	4.1026	2.6873	3.8173	2.1370	2.1719	3.9366	4.4145	5.3089	4.9781	4.1297	4.9508	1.0948	1.0943	1.0956
H8	2.0795	1.0945	2.4775	3.3335	2.1370	2.6873	4.5642		1.7598	3.5456	2.5611	3.5456	3.6893	3.0704	2.4816	2.4636	2.1358	3.2639	3.5727	4.8563	4.7090	5.4486
H9	2.1278	1.1090	2.8551	2.5982	2.1719	3.8173	4.1026	1.7598		3.6893	2.6175	2.5611	2.6175	2.5585	3.0819	2.4875	3.6258	4.4408	4.6130	4.5951	4.5136	4.7102
H10	2.0795	3.3335	1.0945	2.4775	4.5642	2.1370	2.6873	3.5456	3.6893		1.7598	3.5456	2.5611	4.8563	4.7090	5.4486	3.0704	2.4816	2.4636	2.1358	3.2639	3.5727
H11	2.1278	2.5982	1.1090	2.8551	4.1026	2.1719	3.8173	2.5611	2.6175	1.7598		3.6893	2.6175	4.5951	4.5136	4.7102	2.5585	3.0819	2.4875	3.6258	4.4408	4.6130
H12	2.0795	2.4775	3.3335	1.0945	2.6873	4.5642	2.1370	3.5456	2.5611	3.5456	3.6893		1.7598	2.1358	3.2639	3.5727	4.8563	4.7090	5.4486	3.0704	2.4816	2.4636
H13	2.1278	2.8551	2.5982	1.1090	3.8173	4.1026	2.1719	3.6893	2.6175	2.5611	2.6175	1.7598		3.6258	4.4408	4.6130	4.5951	4.5136	4.7102	2.5585	3.0819	2.4875
H14	2.8137	2.1903	4.2293	2.9132	1.0948	4.9781	3.9366	3.0704	2.5585	4.8563	4.5951	2.1358	3.6258		1.7692	1.7643	4.8273	5.0622	6.0216	4.8273	3.7902	4.4249
H15	2.7558	2.1641	3.9416	3.5759	1.0943	4.1297	4.4145	2.4816	3.0819	4.7090	4.5136	3.2639	4.4408	1.7692		1.7781	3.7902	4.0358	5.2157	5.0622	4.0358	5.2075
H16	3.4341	2.1637	4.5452	4.0814	1.0956	4.9508	5.3089	2.4636	2.4875	5.4486	4.7102	3.5727	4.6130	1.7643	1.7781		4.4249	5.2075	5.9465	6.0216	5.2157	5.9465
H17	2.8137	2.9132	2.1903	4.2293	3.9366	1.0948	4.9781	2.1358	3.6258	3.0704	2.5585	4.8563	4.5951	4.8273	3.7902	4.4249		1.7692	1.7643	4.8273	5.0622	6.0216
H18	2.7558	3.5759	2.1641	3.9416	4.4145	1.0943	4.1297	3.2639	4.4408	2.4816	3.0819	4.7090	4.5136	5.0622	4.0358	5.2075	1.7692		1.7781	3.7902	4.0358	5.2157
H19	3.4341	4.0814	2.1637	4.5452	5.3089	1.0956	4.9508	3.5727	4.6130	2.4636	2.4875	5.4486	4.7102	6.0216	5.2157	5.9465	1.7643	1.7781		4.4249	5.2075	5.9465
H20	2.8137	4.2293	2.9132	2.1903	4.9781	3.9366	1.0948	4.8563	4.5951	2.1358	3.6258	3.0704	2.5585	4.8273	5.0622	6.0216	4.8273	3.7902	4.4249		1.7692	1.7643
H21	2.7558	3.9416	3.5759	2.1641	4.1297	4.4145	1.0943	4.7090	4.5136	3.2639	4.4408	2.4816	3.0819	3.7902	4.0358	5.2157	5.0622	4.0358	5.2075	1.7692		1.7781
H22	3.4341	4.5452	4.0814	2.1637	4.9508	5.3089	1.0956	5.4486	4.7102	3.5727	4.6130	2.4636	2.4875	4.4249	5.2075	5.9465	6.0216	5.2157	5.9465	1.7643	1.7781

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.391	N1	C2	H8	107.934
N1	C2	H9	110.900	N1	C3	C6	113.391
N1	C3	H10	107.934	N1	C3	H11	110.900
N1	C4	C7	113.391	N1	C4	H12	107.934
N1	C4	H13	110.900	C2	N1	C3	111.713
C2	N1	C4	111.713	C2	C5	H14	112.406
C2	C5	H15	110.335	C2	C5	H16	110.227
C3	N1	C4	111.713	C3	C6	H17	112.406
C3	C6	H18	110.335	C3	C6	H19	110.227
C4	C7	H20	112.406	C4	C7	H21	110.335
C4	C7	H22	110.227	C5	C2	H8	108.204
C5	C2	H9	110.081	C6	C3	H10	108.204
C6	C3	H11	110.081	C7	C4	H12	108.204
C7	C4	H13	110.081	H8	C2	H9	106.001
H10	C3	H11	106.001	H12	C4	H13	106.001
H14	C5	H15	107.847	H14	C5	H16	107.317
H15	C5	H16	108.575	H17	C6	H18	107.847
H17	C6	H19	107.317	H18	C6	H19	108.575
H20	C7	H21	107.847	H20	C7	H22	107.317
H21	C7	H22	108.575

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.010
2	C	-0.246
3	C	-0.246
4	C	-0.246
5	C	-0.516
6	C	-0.516
7	C	-0.516
8	H	0.140
9	H	0.138
10	H	0.140
11	H	0.138
12	H	0.140
13	H	0.138
14	H	0.150
15	H	0.174
16	H	0.157
17	H	0.150
18	H	0.174
19	H	0.157
20	H	0.150
21	H	0.174
22	H	0.157

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	0.540	0.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.455	0.000	0.000
y	0.000	-46.455	0.000
z	0.000	0.000	-49.426

Traceless
	x	y	z
x	1.486	0.000	0.000
y	0.000	1.486	0.000
z	0.000	0.000	-2.971

Polar
3z²-r²	-5.942
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	12.852	-0.000	0.000
y	-0.000	12.851	0.000
z	0.000	0.000	11.355

<r²> (average value of r²) Å²

<r²>	288.905
(<r²>)^1/2	16.997

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)