CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-292.519689
Energy at 298.15K	-292.536806
HF Energy	-292.519689
Nuclear repulsion energy	335.792052

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2998	55.40
2	A	3093	2986	6.07
3	A	3077	2970	0.01
4	A	3034	2929	8.94
5	A	2916	2815	224.25
6	A	1519	1467	11.06
7	A	1495	1443	1.55
8	A	1491	1440	2.16
9	A	1423	1373	14.63
10	A	1412	1363	0.88
11	A	1325	1279	5.54
12	A	1172	1132	11.56
13	A	1092	1054	3.13
14	A	1022	987	5.79
15	A	816	788	0.04
16	A	747	722	13.76
17	A	438	423	3.28
18	A	297	286	1.09
19	A	192	185	0.90
20	A	92	89	0.02
21	E	3108	3000	41.70
21	E	3108	3000	41.70
22	E	3097	2990	50.62
22	E	3097	2990	50.63
23	E	3073	2967	12.32
23	E	3073	2967	12.32
24	E	3033	2928	31.91
24	E	3033	2928	31.91
25	E	2904	2803	20.96
25	E	2904	2803	20.96
26	E	1515	1462	6.27
26	E	1515	1462	6.27
27	E	1504	1452	1.44
27	E	1504	1452	1.44
28	E	1490	1439	2.72
28	E	1490	1439	2.72
29	E	1421	1372	18.62
29	E	1421	1372	18.62
30	E	1401	1353	2.82
30	E	1401	1353	2.82
31	E	1330	1284	20.69
31	E	1330	1284	20.69
32	E	1236	1193	20.87
32	E	1236	1193	20.87
33	E	1104	1066	6.44
33	E	1104	1066	6.44
34	E	1081	1044	32.45
34	E	1081	1044	32.45
35	E	927	895	1.33
35	E	927	895	1.33
36	E	805	777	3.62
36	E	805	777	3.62
37	E	477	460	2.05
37	E	477	460	2.05
38	E	310	300	0.31
38	E	310	300	0.31
39	E	213	206	0.05
39	E	213	206	0.05
40	E	85	82	0.22
40	E	85	82	0.22

Unscaled Zero Point Vibrational Energy (zpe) 44991.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 43434.6 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/TZVP

A	B	C
0.07662	0.07662	0.04391

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.019
C2	-0.335	1.364	0.440
C3	-1.014	-0.972	0.440
C4	1.349	-0.392	0.440
C5	0.302	2.442	-0.433
C6	-2.265	-0.959	-0.433
C7	1.964	-1.482	-0.433
H8	-1.419	1.476	0.384
H9	-0.064	1.527	1.499
H10	-0.569	-1.966	0.384
H11	-1.291	-0.819	1.499
H12	1.987	0.491	0.384
H13	1.355	-0.708	1.499
H14	1.392	2.405	-0.406
H15	-0.012	2.324	-1.472
H16	0.000	3.434	-0.089
H17	-2.779	0.004	-0.406
H18	-2.006	-1.173	-1.472
H19	-2.974	-1.717	-0.089
H20	1.386	-2.408	-0.406
H21	2.018	-1.151	-1.472
H22	2.974	-1.717	-0.089

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		1.4662	1.4662	1.4662	2.5013	2.5013	2.5013	2.0794	2.1279	2.0794	2.1279	2.0794	2.1279	2.8109	2.7603	3.4357	2.8109	2.7603	3.4357	2.8109	2.7603	3.4357
C2	1.4662		2.4324	2.4324	1.5264	3.1442	3.7611	1.0907	1.1052	3.3389	2.6077	2.4818	2.8756	2.1872	2.1632	2.1629	2.9219	3.5887	4.0909	4.2316	3.9392	4.5520
C3	1.4662	2.4324		2.4324	3.7611	1.5264	3.1442	2.4818	2.8756	1.0907	1.1052	3.3389	2.6077	4.2316	3.9392	4.5520	2.1872	2.1632	2.1629	2.9219	3.5887	4.0909
C4	1.4662	2.4324	2.4324		3.1442	3.7611	1.5264	3.3389	2.6077	2.4818	2.8756	1.0907	1.1052	2.9219	3.5887	4.0909	4.2316	3.9392	4.5520	2.1872	2.1632	2.1629
C5	2.5013	1.5264	3.7611	3.1442		4.2612	4.2612	2.1354	2.1687	4.5669	4.1112	2.7047	3.8421	1.0916	1.0913	1.0929	3.9285	4.4120	5.3050	4.9696	4.1148	4.9551
C6	2.5013	3.1442	1.5264	3.7611	4.2612		4.2612	2.7047	3.8421	2.1354	2.1687	4.5669	4.1112	4.9696	4.1148	4.9551	1.0916	1.0913	1.0929	3.9285	4.4120	5.3050
C7	2.5013	3.7611	3.1442	1.5264	4.2612	4.2612		4.5669	4.1112	2.7047	3.8421	2.1354	2.1687	3.9285	4.4120	5.3050	4.9696	4.1148	4.9551	1.0916	1.0913	1.0929
H8	2.0794	1.0907	2.4818	3.3389	2.1354	2.7047	4.5669		1.7550	3.5456	2.5548	3.5456	3.7018	3.0641	2.4776	2.4639	2.1545	3.2866	3.5829	4.8556	4.7070	5.4509
H9	2.1279	1.1052	2.8756	2.6077	2.1687	3.8421	4.1112	1.7550		3.7018	2.6477	2.5548	2.6477	2.5539	3.0758	2.4823	3.6496	4.4590	4.6383	4.6067	4.5094	4.7200
H10	2.0794	3.3389	1.0907	2.4818	4.5669	2.1354	2.7047	3.5456	3.7018		1.7550	3.5456	2.5548	4.8556	4.7070	5.4509	3.0641	2.4776	2.4639	2.1545	3.2866	3.5829
H11	2.1279	2.6077	1.1052	2.8756	4.1112	2.1687	3.8421	2.5548	2.6477	1.7550		3.7018	2.6477	4.6067	4.5094	4.7200	2.5539	3.0758	2.4823	3.6496	4.4590	4.6383
H12	2.0794	2.4818	3.3389	1.0907	2.7047	4.5669	2.1354	3.5456	2.5548	3.5456	3.7018		1.7550	2.1545	3.2866	3.5829	4.8556	4.7070	5.4509	3.0641	2.4776	2.4639
H13	2.1279	2.8756	2.6077	1.1052	3.8421	4.1112	2.1687	3.7018	2.6477	2.5548	2.6477	1.7550		3.6496	4.4590	4.6383	4.6067	4.5094	4.7200	2.5539	3.0758	2.4823
H14	2.8109	2.1872	4.2316	2.9219	1.0916	4.9696	3.9285	3.0641	2.5539	4.8556	4.6067	2.1545	3.6496		1.7648	1.7605	4.8127	5.0477	6.0128	4.8127	3.7640	4.4260
H15	2.7603	2.1632	3.9392	3.5887	1.0913	4.1148	4.4120	2.4776	3.0758	4.7070	4.5094	3.2866	4.4590	1.7648		1.7733	3.7640	4.0245	5.1969	5.0477	4.0245	5.2111
H16	3.4357	2.1629	4.5520	4.0909	1.0929	4.9551	5.3050	2.4639	2.4823	5.4509	4.7200	3.5829	4.6383	1.7605	1.7733		4.4260	5.2111	5.9480	6.0128	5.1969	5.9480
H17	2.8109	2.9219	2.1872	4.2316	3.9285	1.0916	4.9696	2.1545	3.6496	3.0641	2.5539	4.8556	4.6067	4.8127	3.7640	4.4260		1.7648	1.7605	4.8127	5.0477	6.0128
H18	2.7603	3.5887	2.1632	3.9392	4.4120	1.0913	4.1148	3.2866	4.4590	2.4776	3.0758	4.7070	4.5094	5.0477	4.0245	5.2111	1.7648		1.7733	3.7640	4.0245	5.1969
H19	3.4357	4.0909	2.1629	4.5520	5.3050	1.0929	4.9551	3.5829	4.6383	2.4639	2.4823	5.4509	4.7200	6.0128	5.1969	5.9480	1.7605	1.7733		4.4260	5.2111	5.9480
H20	2.8109	4.2316	2.9219	2.1872	4.9696	3.9285	1.0916	4.8556	4.6067	2.1545	3.6496	3.0641	2.5539	4.8127	5.0477	6.0128	4.8127	3.7640	4.4260		1.7648	1.7605
H21	2.7603	3.9392	3.5887	2.1632	4.1148	4.4120	1.0913	4.7070	4.5094	3.2866	4.4590	2.4776	3.0758	3.7640	4.0245	5.1969	5.0477	4.0245	5.2111	1.7648		1.7733
H22	3.4357	4.5520	4.0909	2.1629	4.9551	5.3050	1.0929	5.4509	4.7200	3.5829	4.6383	2.4639	2.4823	4.4260	5.2111	5.9480	6.0128	5.1969	5.9480	1.7605	1.7733

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.395	N1	C2	H8	107.925
N1	C2	H9	110.917	N1	C3	C6	113.395
N1	C3	H10	107.925	N1	C3	H11	110.917
N1	C4	C7	113.395	N1	C4	H12	107.925
N1	C4	H13	110.917	C2	N1	C3	112.092
C2	N1	C4	112.092	C2	C5	H14	112.263
C2	C5	H15	110.353	C2	C5	H16	110.240
C3	N1	C4	112.092	C3	C6	H17	112.263
C3	C6	H18	110.353	C3	C6	H19	110.240
C4	C7	H20	112.263	C4	C7	H21	110.353
C4	C7	H22	110.240	C5	C2	H8	108.212
C5	C2	H9	109.967	C6	C3	H10	108.212
C6	C3	H11	109.967	C7	C4	H12	108.212
C7	C4	H13	109.967	H8	C2	H9	106.106
H10	C3	H11	106.106	H12	C4	H13	106.106
H14	C5	H15	107.896	H14	C5	H16	107.400
H15	C5	H16	108.560	H17	C6	H18	107.896
H17	C6	H19	107.400	H18	C6	H19	108.560
H20	C7	H21	107.896	H20	C7	H22	107.400
H21	C7	H22	108.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.178
2	C	-0.158
3	C	-0.158
4	C	-0.158
5	C	-0.318
6	C	-0.318
7	C	-0.318
8	H	0.115
9	H	0.093
10	H	0.115
11	H	0.093
12	H	0.115
13	H	0.093
14	H	0.102
15	H	0.115
16	H	0.110
17	H	0.102
18	H	0.115
19	H	0.110
20	H	0.102
21	H	0.115
22	H	0.110

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	0.572	0.572
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.116	0.000	0.000
y	0.000	-47.116	0.000
z	0.000	0.000	-49.780

Traceless
	x	y	z
x	1.332	0.000	0.000
y	0.000	1.332	0.000
z	0.000	0.000	-2.663

Polar
3z²-r²	-5.327
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	13.084	0.000	0.000
y	0.000	13.084	-0.000
z	0.000	-0.000	11.365

<r²> (average value of r²) Å²

<r²>	289.809
(<r²>)^1/2	17.024

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)