CCCBDB calculation results Page

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

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-292.407421
Energy at 298.15K	-292.424507
HF Energy	-292.407421
Nuclear repulsion energy	336.858248

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3012	51.99
2	A	3111	3000	2.32
3	A	3085	2975	0.01
4	A	3042	2934	9.01
5	A	2924	2819	221.09
6	A	1511	1457	12.78
7	A	1487	1434	2.44
8	A	1482	1429	1.34
9	A	1418	1367	14.76
10	A	1400	1350	1.27
11	A	1319	1272	5.58
12	A	1168	1127	13.14
13	A	1089	1050	2.36
14	A	1035	998	8.41
15	A	813	784	0.06
16	A	755	728	12.77
17	A	434	419	3.08
18	A	298	287	1.05
19	A	187	180	0.93
20	A	89	86	0.02
21	E	3124	3012	24.80
21	E	3124	3012	24.80
22	E	3114	3002	57.30
22	E	3114	3002	57.29
23	E	3084	2974	14.13
23	E	3084	2974	14.13
24	E	3042	2933	30.35
24	E	3042	2933	30.35
25	E	2912	2808	20.88
25	E	2912	2808	20.88
26	E	1505	1452	7.63
26	E	1505	1452	7.64
27	E	1496	1443	1.99
27	E	1496	1443	1.99
28	E	1482	1429	2.25
28	E	1482	1429	2.25
29	E	1415	1365	22.21
29	E	1415	1365	22.21
30	E	1391	1341	1.22
30	E	1391	1341	1.22
31	E	1327	1280	22.27
31	E	1327	1280	22.27
32	E	1238	1193	23.14
32	E	1238	1193	23.14
33	E	1104	1064	13.33
33	E	1104	1064	13.33
34	E	1093	1054	20.07
34	E	1093	1054	20.07
35	E	933	899	1.03
35	E	933	899	1.03
36	E	800	772	3.61
36	E	800	772	3.61
37	E	476	459	2.33
37	E	476	459	2.33
38	E	307	296	0.30
38	E	307	296	0.30
39	E	211	203	0.05
39	E	211	203	0.05
40	E	85	82	0.23
40	E	85	82	0.23

Unscaled Zero Point Vibrational Energy (zpe) 45021.7 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 43414.5 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/TZVP

A	B	C
0.07724	0.07724	0.04417

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	-0.336	1.355	0.433
C3	-1.006	-0.969	0.433
C4	1.342	-0.387	0.433
C5	0.307	2.435	-0.425
C6	-2.262	-0.952	-0.425
C7	1.955	-1.483	-0.425
H8	-1.420	1.468	0.367
H9	-0.077	1.512	1.497
H10	-0.561	-1.964	0.367
H11	-1.271	-0.823	1.497
H12	1.981	0.496	0.367
H13	1.348	-0.689	1.497
H14	1.398	2.400	-0.385
H15	0.005	2.321	-1.468
H16	0.000	3.426	-0.080
H17	-2.778	0.011	-0.385
H18	-2.013	-1.156	-1.468
H19	-2.967	-1.713	-0.080
H20	1.380	-2.411	-0.385
H21	2.008	-1.165	-1.468
H22	2.967	-1.713	-0.080

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		1.4596	1.4596	1.4596	2.4920	2.4920	2.4920	2.0739	2.1237	2.0739	2.1237	2.0739	2.1237	2.8055	2.7507	3.4271	2.8055	2.7507	3.4271	2.8055	2.7507	3.4271
C2	1.4596		2.4187	2.4187	1.5213	3.1252	3.7474	1.0920	1.1063	3.3276	2.5984	2.4725	2.8551	2.1838	2.1592	2.1595	2.9050	3.5680	4.0742	4.2188	3.9319	4.5375
C3	1.4596	2.4187		2.4187	3.7474	1.5213	3.1252	2.4725	2.8551	1.0920	1.1063	3.3276	2.5984	4.2188	3.9319	4.5375	2.1838	2.1592	2.1595	2.9050	3.5680	4.0742
C4	1.4596	2.4187	2.4187		3.1252	3.7474	1.5213	3.3276	2.5984	2.4725	2.8551	1.0920	1.1063	2.9050	3.5680	4.0742	4.2188	3.9319	4.5375	2.1838	2.1592	2.1595
C5	2.4920	1.5213	3.7474	3.1252		4.2507	4.2507	2.1321	2.1657	4.5530	4.0984	2.6812	3.8129	1.0923	1.0918	1.0933	3.9235	4.4005	5.2955	4.9632	4.1161	4.9396
C6	2.4920	3.1252	1.5213	3.7474	4.2507		4.2507	2.6812	3.8129	2.1321	2.1657	4.5530	4.0984	4.9632	4.1161	4.9396	1.0923	1.0918	1.0933	3.9235	4.4005	5.2955
C7	2.4920	3.7474	3.1252	1.5213	4.2507	4.2507		4.5530	4.0984	2.6812	3.8129	2.1321	2.1657	3.9235	4.4005	5.2955	4.9632	4.1161	4.9396	1.0923	1.0918	1.0933
H8	2.0739	1.0920	2.4725	3.3276	2.1321	2.6812	4.5530		1.7558	3.5377	2.5585	3.5377	3.6873	3.0626	2.4756	2.4601	2.1289	3.2561	3.5650	4.8426	4.6959	5.4375
H9	2.1237	1.1063	2.8551	2.5984	2.1657	3.8129	4.0984	1.7558		3.6873	2.6231	2.5585	2.6231	2.5509	3.0741	2.4807	3.6183	4.4337	4.6089	4.5889	4.5062	4.7071
H10	2.0739	3.3276	1.0920	2.4725	4.5530	2.1321	2.6812	3.5377	3.6873		1.7558	3.5377	2.5585	4.8426	4.6959	5.4375	3.0626	2.4756	2.4601	2.1289	3.2561	3.5650
H11	2.1237	2.5984	1.1063	2.8551	4.0984	2.1657	3.8129	2.5585	2.6231	1.7558		3.6873	2.6231	4.5889	4.5062	4.7071	2.5509	3.0741	2.4807	3.6183	4.4337	4.6089
H12	2.0739	2.4725	3.3276	1.0920	2.6812	4.5530	2.1321	3.5377	2.5585	3.5377	3.6873		1.7558	2.1289	3.2561	3.5650	4.8426	4.6959	5.4375	3.0626	2.4756	2.4601
H13	2.1237	2.8551	2.5984	1.1063	3.8129	4.0984	2.1657	3.6873	2.6231	2.5585	2.6231	1.7558		3.6183	4.4337	4.6089	4.5889	4.5062	4.7071	2.5509	3.0741	2.4807
H14	2.8055	2.1838	4.2188	2.9050	1.0923	4.9632	3.9235	3.0626	2.5509	4.8426	4.5889	2.1289	3.6183		1.7655	1.7606	4.8112	5.0451	6.0055	4.8112	3.7758	4.4130
H15	2.7507	2.1592	3.9319	3.5680	1.0918	4.1161	4.4005	2.4756	3.0741	4.6959	4.5062	3.2561	4.4337	1.7655		1.7738	3.7758	4.0206	5.1997	5.0451	4.0206	5.1935
H16	3.4271	2.1595	4.5375	4.0742	1.0933	4.9396	5.2955	2.4601	2.4807	5.4375	4.7071	3.5650	4.6089	1.7606	1.7738		4.4130	5.1935	5.9340	6.0055	5.1997	5.9340
H17	2.8055	2.9050	2.1838	4.2188	3.9235	1.0923	4.9632	2.1289	3.6183	3.0626	2.5509	4.8426	4.5889	4.8112	3.7758	4.4130		1.7655	1.7606	4.8112	5.0451	6.0055
H18	2.7507	3.5680	2.1592	3.9319	4.4005	1.0918	4.1161	3.2561	4.4337	2.4756	3.0741	4.6959	4.5062	5.0451	4.0206	5.1935	1.7655		1.7738	3.7758	4.0206	5.1997
H19	3.4271	4.0742	2.1595	4.5375	5.2955	1.0933	4.9396	3.5650	4.6089	2.4601	2.4807	5.4375	4.7071	6.0055	5.1997	5.9340	1.7606	1.7738		4.4130	5.1935	5.9340
H20	2.8055	4.2188	2.9050	2.1838	4.9632	3.9235	1.0923	4.8426	4.5889	2.1289	3.6183	3.0626	2.5509	4.8112	5.0451	6.0055	4.8112	3.7758	4.4130		1.7655	1.7606
H21	2.7507	3.9319	3.5680	2.1592	4.1161	4.4005	1.0918	4.6959	4.5062	3.2561	4.4337	2.4756	3.0741	3.7758	4.0206	5.1997	5.0451	4.0206	5.1935	1.7655		1.7738
H22	3.4271	4.5375	4.0742	2.1595	4.9396	5.2955	1.0933	5.4375	4.7071	3.5650	4.6089	2.4601	2.4807	4.4130	5.1935	5.9340	6.0055	5.1997	5.9340	1.7606	1.7738

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.422	N1	C2	H8	107.865
N1	C2	H9	110.971	N1	C3	C6	113.422
N1	C3	H10	107.865	N1	C3	H11	110.971
N1	C4	C7	113.422	N1	C4	H12	107.865
N1	C4	H13	110.971	C2	N1	C3	111.895
C2	N1	C4	111.895	C2	C5	H14	112.309
C2	C5	H15	110.363	C2	C5	H16	110.303
C3	N1	C4	111.895	C3	C6	H17	112.309
C3	C6	H18	110.363	C3	C6	H19	110.303
C4	C7	H20	112.309	C4	C7	H21	110.363
C4	C7	H22	110.303	C5	C2	H8	108.226
C5	C2	H9	110.015	C6	C3	H10	108.226
C6	C3	H11	110.015	C7	C4	H12	108.226
C7	C4	H13	110.015	H8	C2	H9	106.008
H10	C3	H11	106.008	H12	C4	H13	106.008
H14	C5	H15	107.864	H14	C5	H16	107.325
H15	C5	H16	108.543	H17	C6	H18	107.864
H17	C6	H19	107.325	H18	C6	H19	108.543
H20	C7	H21	107.864	H20	C7	H22	107.325
H21	C7	H22	108.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.165
2	C	-0.182
3	C	-0.182
4	C	-0.182
5	C	-0.332
6	C	-0.332
7	C	-0.332
8	H	0.122
9	H	0.102
10	H	0.122
11	H	0.102
12	H	0.122
13	H	0.102
14	H	0.106
15	H	0.122
16	H	0.116
17	H	0.106
18	H	0.122
19	H	0.116
20	H	0.106
21	H	0.122
22	H	0.116

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	0.562	0.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.384	0.000	0.000
y	0.000	-46.384	0.000
z	0.000	0.000	-49.092

Traceless
	x	y	z
x	1.354	0.000	0.000
y	0.000	1.354	0.000
z	0.000	0.000	-2.708

Polar
3z²-r²	-5.416
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	12.925	0.000	0.000
y	0.000	12.925	-0.000
z	0.000	-0.000	11.234

<r²> (average value of r²) Å²

<r²>	287.639
(<r²>)^1/2	16.960

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)