CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-292.364545
Energy at 298.15K	-292.381458
HF Energy	-292.364545
Nuclear repulsion energy	332.608552

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3022	86.56
2	A	3124	3002	6.29
3	A	3099	2979	0.42
4	A	3041	2923	7.52
5	A	2933	2820	270.68
6	A	1537	1478	14.45
7	A	1516	1457	0.15
8	A	1509	1451	4.31
9	A	1432	1377	18.82
10	A	1421	1366	1.06
11	A	1317	1266	1.01
12	A	1173	1127	12.85
13	A	1101	1058	4.31
14	A	1037	996	5.42
15	A	819	787	2.16
16	A	723	695	9.80
17	A	424	407	5.20
18	A	287	276	1.88
19	A	180	173	2.07
20	A	79	76	0.00
21	E	3145	3023	43.32
21	E	3145	3023	43.33
22	E	3128	3006	92.68
22	E	3128	3006	92.65
23	E	3098	2978	19.42
23	E	3098	2978	19.42
24	E	3040	2922	46.71
24	E	3040	2922	46.70
25	E	2919	2805	28.39
25	E	2919	2805	28.39
26	E	1534	1474	11.30
26	E	1534	1474	11.30
27	E	1525	1465	0.71
27	E	1525	1465	0.71
28	E	1508	1450	7.12
28	E	1508	1450	7.12
29	E	1433	1377	17.64
29	E	1433	1377	17.64
30	E	1407	1353	6.37
30	E	1407	1353	6.37
31	E	1330	1278	21.16
31	E	1330	1278	21.15
32	E	1243	1195	25.11
32	E	1243	1195	25.11
33	E	1114	1071	6.53
33	E	1114	1071	6.53
34	E	1099	1056	30.08
34	E	1099	1056	30.09
35	E	935	899	0.54
35	E	935	899	0.54
36	E	813	782	6.87
36	E	813	782	6.87
37	E	470	452	3.87
37	E	470	452	3.87
38	E	302	291	0.68
38	E	302	291	0.68
39	E	206	198	0.07
39	E	206	198	0.07
40	E	76	73	0.23
40	E	76	73	0.23

Unscaled Zero Point Vibrational Energy (zpe) 45270.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 43513.6 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/LANL2DZ

A	B	C
0.07512	0.07512	0.04322

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.048
C2	-0.343	1.387	0.453
C3	-1.029	-0.991	0.453
C4	1.373	-0.396	0.453
C5	0.302	2.455	-0.450
C6	-2.277	-0.966	-0.450
C7	1.975	-1.489	-0.450
H8	-1.432	1.498	0.392
H9	-0.068	1.576	1.513
H10	-0.581	-1.989	0.392
H11	-1.331	-0.847	1.513
H12	2.013	0.492	0.392
H13	1.399	-0.729	1.513
H14	1.398	2.411	-0.418
H15	-0.011	2.306	-1.489
H16	0.000	3.462	-0.130
H17	-2.787	0.005	-0.418
H18	-1.992	-1.163	-1.489
H19	-2.998	-1.731	-0.130
H20	1.389	-2.416	-0.418
H21	2.003	-1.143	-1.489
H22	2.998	-1.731	-0.130

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		1.4849	1.4849	1.4849	2.5232	2.5232	2.5232	2.1006	2.1523	2.1006	2.1523	2.1006	2.1523	2.8258	2.7718	3.4666	2.8258	2.7718	3.4666	2.8258	2.7718	3.4666
C2	1.4849		2.4747	2.4747	1.5402	3.1764	3.8028	1.0964	1.1112	3.3851	2.6625	2.5216	2.9384	2.1999	2.1743	2.1826	2.9392	3.6040	4.1364	4.2689	3.9595	4.6072
C3	1.4849	2.4747		2.4747	3.8028	1.5402	3.1764	2.5216	2.9384	1.0964	1.1112	3.3851	2.6625	4.2689	3.9595	4.6072	2.1999	2.1743	2.1826	2.9392	3.6040	4.1364
C4	1.4849	2.4747	2.4747		3.1764	3.8028	1.5402	3.3851	2.6625	2.5216	2.9384	1.0964	1.1112	2.9392	3.6040	4.1364	4.2689	3.9595	4.6072	2.1999	2.1743	2.1826
C5	2.5232	1.5402	3.8028	3.1764		4.2843	4.2843	2.1525	2.1821	4.6087	4.1739	2.7369	3.8975	1.0972	1.0961	1.0989	3.9429	4.4078	5.3403	4.9912	4.1135	4.9893
C6	2.5232	3.1764	1.5402	3.8028	4.2843		4.2843	2.7369	3.8975	2.1525	2.1821	4.6087	4.1739	4.9912	4.1135	4.9893	1.0972	1.0961	1.0989	3.9429	4.4078	5.3403
C7	2.5232	3.8028	3.1764	1.5402	4.2843	4.2843		4.6087	4.1739	2.7369	3.8975	2.1525	2.1821	3.9429	4.4078	5.3403	4.9912	4.1135	4.9893	1.0972	1.0961	1.0989
H8	2.1006	1.0964	2.5216	3.3851	2.1525	2.7369	4.6087		1.7673	3.5895	2.6010	3.5895	3.7722	3.0824	2.4925	2.4864	2.1721	3.3058	3.6262	4.8923	4.7237	5.5070
H9	2.1523	1.1112	2.9384	2.6625	2.1821	3.8975	4.1739	1.7673		3.7722	2.7320	2.6010	2.7320	2.5642	3.0903	2.5022	3.6858	4.4956	4.7136	4.6678	4.5493	4.7997
H10	2.1006	3.3851	1.0964	2.5216	4.6087	2.1525	2.7369	3.5895	3.7722		1.7673	3.5895	2.6010	4.8923	4.7237	5.5070	3.0824	2.4925	2.4864	2.1721	3.3058	3.6262
H11	2.1523	2.6625	1.1112	2.9384	4.1739	2.1821	3.8975	2.6010	2.7320	1.7673		3.7722	2.7320	4.6678	4.5493	4.7997	2.5642	3.0903	2.5022	3.6858	4.4956	4.7136
H12	2.1006	2.5216	3.3851	1.0964	2.7369	4.6087	2.1525	3.5895	2.6010	3.5895	3.7722		1.7673	2.1721	3.3058	3.6262	4.8923	4.7237	5.5070	3.0824	2.4925	2.4864
H13	2.1523	2.9384	2.6625	1.1112	3.8975	4.1739	2.1821	3.7722	2.7320	2.6010	2.7320	1.7673		3.6858	4.4956	4.7136	4.6678	4.5493	4.7997	2.5642	3.0903	2.5022
H14	2.8258	2.1999	4.2689	2.9392	1.0972	4.9912	3.9429	3.0824	2.5642	4.8923	4.6678	2.1721	3.6858		1.7735	1.7726	4.8274	5.0407	6.0471	4.8274	3.7614	4.4497
H15	2.7718	2.1743	3.9595	3.6040	1.0961	4.1135	4.4078	2.4925	3.0903	4.7237	4.5493	3.3058	4.4956	1.7735		1.7846	3.7614	3.9941	5.2028	5.0407	3.9941	5.2154
H16	3.4666	2.1826	4.6072	4.1364	1.0989	4.9893	5.3403	2.4864	2.5022	5.5070	4.7997	3.6262	4.7136	1.7726	1.7846		4.4497	5.2154	5.9964	6.0471	5.2028	5.9964
H17	2.8258	2.9392	2.1999	4.2689	3.9429	1.0972	4.9912	2.1721	3.6858	3.0824	2.5642	4.8923	4.6678	4.8274	3.7614	4.4497		1.7735	1.7726	4.8274	5.0407	6.0471
H18	2.7718	3.6040	2.1743	3.9595	4.4078	1.0961	4.1135	3.3058	4.4956	2.4925	3.0903	4.7237	4.5493	5.0407	3.9941	5.2154	1.7735		1.7846	3.7614	3.9941	5.2028
H19	3.4666	4.1364	2.1826	4.6072	5.3403	1.0989	4.9893	3.6262	4.7136	2.4864	2.5022	5.5070	4.7997	6.0471	5.2028	5.9964	1.7726	1.7846		4.4497	5.2154	5.9964
H20	2.8258	4.2689	2.9392	2.1999	4.9912	3.9429	1.0972	4.8923	4.6678	2.1721	3.6858	3.0824	2.5642	4.8274	5.0407	6.0471	4.8274	3.7614	4.4497		1.7735	1.7726
H21	2.7718	3.9595	3.6040	2.1743	4.1135	4.4078	1.0961	4.7237	4.5493	3.3058	4.4956	2.4925	3.0903	3.7614	3.9941	5.2028	5.0407	3.9941	5.2154	1.7735		1.7846
H22	3.4666	4.6072	4.1364	2.1826	4.9893	5.3403	1.0989	5.5070	4.7997	3.6262	4.7136	2.4864	2.5022	4.4497	5.2154	5.9964	6.0471	5.2028	5.9964	1.7726	1.7846

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.032	N1	C2	H8	107.991
N1	C2	H9	111.186	N1	C3	C6	113.032
N1	C3	H10	107.991	N1	C3	H11	111.186
N1	C4	C7	113.032	N1	C4	H12	107.991
N1	C4	H13	111.186	C2	N1	C3	112.875
C2	N1	C4	112.875	C2	C5	H14	111.949
C2	C5	H15	109.984	C2	C5	H16	110.472
C3	N1	C4	112.875	C3	C6	H17	111.949
C3	C6	H18	109.984	C3	C6	H19	110.471
C4	C7	H20	111.949	C4	C7	H21	109.984
C4	C7	H22	110.472	C5	C2	H8	108.274
C5	C2	H9	109.714	C6	C3	H10	108.274
C6	C3	H11	109.714	C7	C4	H12	108.274
C7	C4	H13	109.714	H8	C2	H9	106.366
H10	C3	H11	106.366	H12	C4	H13	106.366
H14	C5	H15	107.913	H14	C5	H16	107.637
H15	C5	H16	108.782	H17	C6	H18	107.914
H17	C6	H19	107.637	H18	C6	H19	108.782
H20	C7	H21	107.914	H20	C7	H22	107.637
H21	C7	H22	108.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.129
2	C	-0.271
3	C	-0.271
4	C	-0.271
5	C	-0.629
6	C	-0.629
7	C	-0.629
8	H	0.185
9	H	0.166
10	H	0.185
11	H	0.166
12	H	0.185
13	H	0.166
14	H	0.192
15	H	0.212
16	H	0.187
17	H	0.192
18	H	0.212
19	H	0.187
20	H	0.192
21	H	0.212
22	H	0.187

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	0.881	0.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.503	0.000	0.000
y	0.000	-45.503	0.000
z	0.000	0.000	-47.859

Traceless
	x	y	z
x	1.178	0.000	0.000
y	0.000	1.178	0.000
z	0.000	0.000	-2.356

Polar
3z²-r²	-4.711
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	11.283	0.000	0.000
y	0.000	11.283	0.000
z	0.000	0.000	9.250

<r²> (average value of r²) Å²

<r²>	293.253
(<r²>)^1/2	17.125

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)