CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-290.930499
Energy at 298.15K	-290.947450
HF Energy	-290.930499
Nuclear repulsion energy	340.393058

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3025	22.62
2	A	3048	3015	6.71
3	A	2999	2966	0.22
4	A	2973	2941	7.59
5	A	2800	2770	207.66
6	A	1443	1427	16.09
7	A	1409	1394	8.86
8	A	1403	1387	1.47
9	A	1354	1339	12.71
10	A	1333	1318	10.12
11	A	1268	1254	10.60
12	A	1134	1122	17.66
13	A	1058	1046	4.08
14	A	1038	1027	17.63
15	A	792	784	0.08
16	A	755	747	11.74
17	A	422	418	2.42
18	A	323	320	1.34
19	A	175	173	0.50
20	A	45	44	0.10
21	E	3058	3024	7.72
21	E	3058	3024	7.72
22	E	3050	3017	29.60
22	E	3050	3017	29.60
23	E	2999	2967	13.13
23	E	2999	2967	13.13
24	E	2973	2941	20.86
24	E	2973	2941	20.86
25	E	2791	2761	23.75
25	E	2791	2761	23.75
26	E	1430	1414	8.75
26	E	1430	1414	8.75
27	E	1419	1403	6.50
27	E	1419	1403	6.50
28	E	1408	1393	0.83
28	E	1408	1393	0.83
29	E	1358	1343	19.96
29	E	1358	1343	19.96
30	E	1326	1311	5.26
30	E	1326	1311	5.26
31	E	1273	1259	28.22
31	E	1273	1259	28.23
32	E	1210	1197	32.69
32	E	1210	1197	32.69
33	E	1101	1089	12.45
33	E	1101	1089	12.45
34	E	1068	1056	5.12
34	E	1068	1056	5.12
35	E	919	909	1.17
35	E	919	909	1.17
36	E	772	764	2.92
36	E	772	764	2.92
37	E	481	476	3.02
37	E	481	476	3.02
38	E	285	282	0.43
38	E	285	282	0.43
39	E	231	229	0.06
39	E	231	229	0.06
40	E	94	93	0.42
40	E	94	93	0.42

Unscaled Zero Point Vibrational Energy (zpe) 43660.5 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 43184.6 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 LSDA/cc-pVTZ

A	B	C
0.07993	0.07993	0.04454

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.079
C2	0.369	1.322	-0.359
C3	0.960	-0.980	-0.359
C4	-1.329	-0.341	-0.359
C5	-0.382	2.421	0.339
C6	2.288	-0.880	0.339
C7	-1.906	-1.541	0.339
H8	1.445	1.450	-0.164
H9	0.245	1.410	-1.468
H10	0.533	-1.976	-0.164
H11	1.099	-0.917	-1.468
H12	-1.978	0.526	-0.164
H13	-1.343	-0.493	-1.468
H14	-1.457	2.407	0.112
H15	-0.265	2.327	1.428
H16	0.000	3.404	0.031
H17	2.813	0.059	0.112
H18	2.148	-0.934	1.428
H19	2.948	-1.702	0.031
H20	-1.356	-2.466	0.112
H21	-1.883	-1.393	1.428
H22	-2.948	-1.702	0.031

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		1.4405	1.4405	1.4405	2.4647	2.4647	2.4647	2.0612	2.1074	2.0612	2.1074	2.0612	2.1074	2.8142	2.7028	3.4046	2.8142	2.7028	3.4046	2.8142	2.7028	3.4046
C2	1.4405		2.3767	2.3767	1.5033	3.0026	3.7226	1.1008	1.1191	3.3076	2.6024	2.4859	2.7304	2.1765	2.1465	2.1507	2.7915	3.3832	3.9934	4.1884	3.9541	4.5055
C3	1.4405	2.3767		2.3767	3.7226	1.5033	3.0026	2.4859	2.7304	1.1008	1.1191	3.3076	2.6024	4.1884	3.9541	4.5055	2.1765	2.1465	2.1507	2.7915	3.3832	3.9934
C4	1.4405	2.3767	2.3767		3.0026	3.7226	1.5033	3.3076	2.6024	2.4859	2.7304	1.1008	1.1191	2.7915	3.3832	3.9934	4.1884	3.9541	4.5055	2.1765	2.1465	2.1507
C5	2.4647	1.5033	3.7226	3.0026		4.2452	4.2452	2.1289	2.1632	4.5195	4.0741	2.5282	3.5613	1.0995	1.0992	1.0988	3.9800	4.3405	5.3088	4.9881	4.2412	4.8665
C6	2.4647	3.0026	1.5033	3.7226	4.2452		4.2452	2.5282	3.5613	2.1289	2.1632	4.5195	4.0741	4.9881	4.2412	4.8665	1.0995	1.0992	1.0988	3.9800	4.3405	5.3088
C7	2.4647	3.7226	3.0026	1.5033	4.2452	4.2452		4.5195	4.0741	2.5282	3.5613	2.1289	2.1632	3.9800	4.3405	5.3088	4.9881	4.2412	4.8665	1.0995	1.0992	1.0988
H8	2.0612	1.1008	2.4859	3.3076	2.1289	2.5282	4.5195		1.7726	3.5452	2.7241	3.5452	3.6400	3.0685	2.4957	2.4382	1.9711	2.9515	3.4977	4.8221	4.6573	5.4103
H9	2.1074	1.1191	2.7304	2.6024	2.1632	3.5613	4.0741	1.7726		3.6400	2.4787	2.7241	2.4787	2.5276	3.0802	2.5065	3.3050	4.1837	4.3865	4.4811	4.5574	4.7037
H10	2.0612	3.3076	1.1008	2.4859	4.5195	2.1289	2.5282	3.5452	3.6400		1.7726	3.5452	2.7241	4.8221	4.6573	5.4103	3.0685	2.4957	2.4382	1.9711	2.9515	3.4977
H11	2.1074	2.6024	1.1191	2.7304	4.0741	2.1632	3.5613	2.7241	2.4787	1.7726		3.6400	2.4787	4.4811	4.5574	4.7037	2.5276	3.0802	2.5065	3.3050	4.1837	4.3865
H12	2.0612	2.4859	3.3076	1.1008	2.5282	4.5195	2.1289	3.5452	2.7241	3.5452	3.6400		1.7726	1.9711	2.9515	3.4977	4.8221	4.6573	5.4103	3.0685	2.4957	2.4382
H13	2.1074	2.7304	2.6024	1.1191	3.5613	4.0741	2.1632	3.6400	2.4787	2.7241	2.4787	1.7726		3.3050	4.1837	4.3865	4.4811	4.5574	4.7037	2.5276	3.0802	2.5065
H14	2.8142	2.1765	4.1884	2.7915	1.0995	4.9881	3.9800	3.0685	2.5276	4.8221	4.4811	1.9711	3.3050		1.7772	1.7678	4.8739	5.0883	6.0251	4.8739	4.0440	4.3720
H15	2.7028	2.1465	3.9541	3.3832	1.0992	4.2412	4.3405	2.4957	3.0802	4.6573	4.5574	2.9515	4.1837	1.7772		1.7842	4.0440	4.0567	5.3398	5.0883	4.0567	5.0383
H16	3.4046	2.1507	4.5055	3.9934	1.0988	4.8665	5.3088	2.4382	2.5065	5.4103	4.7037	3.4977	4.3865	1.7678	1.7842		4.3720	5.0383	5.8963	6.0251	5.3398	5.8963
H17	2.8142	2.7915	2.1765	4.1884	3.9800	1.0995	4.9881	1.9711	3.3050	3.0685	2.5276	4.8221	4.4811	4.8739	4.0440	4.3720		1.7772	1.7678	4.8739	5.0883	6.0251
H18	2.7028	3.3832	2.1465	3.9541	4.3405	1.0992	4.2412	2.9515	4.1837	2.4957	3.0802	4.6573	4.5574	5.0883	4.0567	5.0383	1.7772		1.7842	4.0440	4.0567	5.3398
H19	3.4046	3.9934	2.1507	4.5055	5.3088	1.0988	4.8665	3.4977	4.3865	2.4382	2.5065	5.4103	4.7037	6.0251	5.3398	5.8963	1.7678	1.7842		4.3720	5.0383	5.8963
H20	2.8142	4.1884	2.7915	2.1765	4.9881	3.9800	1.0995	4.8221	4.4811	1.9711	3.3050	3.0685	2.5276	4.8739	5.0883	6.0251	4.8739	4.0440	4.3720		1.7772	1.7678
H21	2.7028	3.9541	3.3832	2.1465	4.2412	4.3405	1.0992	4.6573	4.5574	2.9515	4.1837	2.4957	3.0802	4.0440	4.0567	5.3398	5.0883	4.0567	5.0383	1.7772		1.7842
H22	3.4046	4.5055	3.9934	2.1507	4.8665	5.3088	1.0988	5.4103	4.7037	3.4977	4.3865	2.4382	2.5065	4.3720	5.0383	5.8963	6.0251	5.3398	5.8963	1.7678	1.7842

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.684	N1	C2	H8	107.658
N1	C2	H9	110.204	N1	C3	C6	113.684
N1	C3	H10	107.658	N1	C3	H11	110.204
N1	C4	C7	113.684	N1	C4	H12	107.658
N1	C4	H13	110.204	C2	N1	C3	111.169
C2	N1	C4	111.169	C2	C5	H14	112.558
C2	C5	H15	110.169	C2	C5	H16	110.521
C3	N1	C4	111.169	C3	C6	H17	112.558
C3	C6	H18	110.169	C3	C6	H19	110.521
C4	C7	H20	112.558	C4	C7	H21	110.169
C4	C7	H22	110.521	C5	C2	H8	108.689
C5	C2	H9	110.297	C6	C3	H10	108.689
C6	C3	H11	110.297	C7	C4	H12	108.689
C7	C4	H13	110.297	H8	C2	H9	105.970
H10	C3	H11	105.970	H12	C4	H13	105.970
H14	C5	H15	107.859	H14	C5	H16	107.060
H15	C5	H16	108.527	H17	C6	H18	107.859
H17	C6	H19	107.060	H18	C6	H19	108.527
H20	C7	H21	107.859	H20	C7	H22	107.060
H21	C7	H22	108.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.123
2	C	-0.130
3	C	-0.130
4	C	-0.130
5	C	-0.346
6	C	-0.346
7	C	-0.346
8	H	0.109
9	H	0.064
10	H	0.109
11	H	0.064
12	H	0.109
13	H	0.064
14	H	0.110
15	H	0.119
16	H	0.114
17	H	0.110
18	H	0.119
19	H	0.114
20	H	0.110
21	H	0.119
22	H	0.114

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	-0.286	0.286
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.749	0.000	0.000
y	0.000	-46.749	0.000
z	0.000	0.000	-50.029

Traceless
	x	y	z
x	1.640	0.000	0.000
y	0.000	1.640	0.000
z	0.000	0.000	-3.280

Polar
3z²-r²	-6.559
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	13.868	0.000	0.000
y	0.000	13.868	0.000
z	0.000	0.000	11.898

<r²> (average value of r²) Å²

<r²>	282.734
(<r²>)^1/2	16.815

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)