CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-292.150757
Energy at 298.15K	-292.167588
HF Energy	-292.150757
Nuclear repulsion energy	330.826446

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3033	74.10
2	A	3034	3011	3.13
3	A	3012	2989	0.10
4	A	2969	2946	8.50
5	A	2838	2816	248.71
6	A	1519	1507	6.20
7	A	1499	1488	2.43
8	A	1492	1481	0.97
9	A	1416	1405	2.72
10	A	1402	1391	11.57
11	A	1301	1291	1.02
12	A	1153	1144	6.53
13	A	1080	1072	4.17
14	A	993	985	2.43
15	A	809	803	1.64
16	A	693	688	12.29
17	A	418	415	4.35
18	A	281	279	1.96
19	A	181	179	0.97
20	A	82	82	0.02
21	E	3056	3033	30.04
21	E	3056	3033	30.04
22	E	3038	3015	83.17
22	E	3038	3015	83.15
23	E	3010	2987	17.03
23	E	3010	2987	17.03
24	E	2969	2946	40.35
24	E	2969	2946	40.34
25	E	2822	2800	30.40
25	E	2822	2800	30.40
26	E	1515	1504	4.18
26	E	1515	1504	4.18
27	E	1507	1495	1.32
27	E	1507	1495	1.32
28	E	1492	1480	2.39
28	E	1492	1480	2.40
29	E	1414	1403	6.22
29	E	1414	1403	6.22
30	E	1385	1375	13.97
30	E	1385	1375	13.97
31	E	1305	1295	23.43
31	E	1305	1295	23.43
32	E	1211	1202	19.42
32	E	1211	1202	19.42
33	E	1091	1082	3.91
33	E	1091	1082	3.91
34	E	1043	1035	41.94
34	E	1043	1035	41.95
35	E	907	900	1.98
35	E	907	900	1.98
36	E	802	796	6.00
36	E	802	796	6.00
37	E	463	460	2.83
37	E	463	460	2.83
38	E	302	299	0.39
38	E	302	299	0.39
39	E	208	206	0.06
39	E	208	206	0.06
40	E	75	75	0.22
40	E	75	75	0.22

Unscaled Zero Point Vibrational Energy (zpe) 44225.6 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 43889.4 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 BLYP/6-31G

A	B	C
0.07432	0.07432	0.04282

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.052
C2	-0.337	1.399	0.458
C3	-1.043	-0.992	0.458
C4	1.381	-0.408	0.458
C5	0.310	2.463	-0.455
C6	-2.289	-0.963	-0.455
C7	1.978	-1.501	-0.455
H8	-1.433	1.506	0.399
H9	-0.061	1.591	1.524
H10	-0.588	-1.994	0.399
H11	-1.347	-0.848	1.524
H12	2.021	0.488	0.399
H13	1.408	-0.743	1.524
H14	1.413	2.427	-0.416
H15	0.003	2.302	-1.501
H16	0.000	3.477	-0.144
H17	-2.808	0.010	-0.416
H18	-1.995	-1.149	-1.501
H19	-3.011	-1.738	-0.144
H20	1.396	-2.437	-0.416
H21	1.993	-1.153	-1.501
H22	3.011	-1.738	-0.144

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		1.4959	1.4959	1.4959	2.5341	2.5341	2.5341	2.1077	2.1688	2.1077	2.1688	2.1077	2.1688	2.8471	2.7771	3.4822	2.8471	2.7771	3.4822	2.8471	2.7771	3.4822
C2	1.4959		2.4933	2.4933	1.5449	3.1972	3.8218	1.1022	1.1178	3.4031	2.6846	2.5291	2.9618	2.2100	2.1844	2.1891	2.9669	3.6170	4.1661	4.2997	3.9732	4.6281
C3	1.4959	2.4933		2.4933	3.8218	1.5449	3.1972	2.5291	2.9618	1.1022	1.1178	3.4031	2.6846	4.2997	3.9732	4.6281	2.2100	2.1844	2.1891	2.9669	3.6170	4.1661
C4	1.4959	2.4933	2.4933		3.1972	3.8218	1.5449	3.4031	2.6846	2.5291	2.9618	1.1022	1.1178	2.9669	3.6170	4.1661	4.2997	3.9732	4.6281	2.2100	2.1844	2.1891
C5	2.5341	1.5449	3.8218	3.1972		4.3004	4.3004	2.1643	2.1952	4.6265	4.1992	2.7493	3.9248	1.1035	1.1021	1.1045	3.9685	4.4111	5.3649	5.0193	4.1236	5.0043
C6	2.5341	3.1972	1.5449	3.8218	4.3004		4.3004	2.7493	3.9248	2.1643	2.1952	4.6265	4.1992	5.0193	4.1236	5.0043	1.1035	1.1021	1.1045	3.9685	4.4111	5.3649
C7	2.5341	3.8218	3.1972	1.5449	4.3004	4.3004		4.6265	4.1992	2.7493	3.9248	2.1643	2.1952	3.9685	4.4111	5.3649	5.0193	4.1236	5.0043	1.1035	1.1021	1.1045
H8	2.1077	1.1022	2.5291	3.4031	2.1643	2.7493	4.6265		1.7767	3.6007	2.6110	3.6007	3.7942	3.0998	2.5108	2.4960	2.1901	3.3132	3.6487	4.9208	4.7347	5.5289
H9	2.1688	1.1178	2.9618	2.6846	2.1952	3.9248	4.1992	1.7767		3.7942	2.7574	2.6110	2.7574	2.5762	3.1090	2.5190	3.7170	4.5170	4.7510	4.7023	4.5719	4.8273
H10	2.1077	3.4031	1.1022	2.5291	4.6265	2.1643	2.7493	3.6007	3.7942		1.7767	3.6007	2.6110	4.9208	4.7347	5.5289	3.0998	2.5108	2.4960	2.1901	3.3132	3.6487
H11	2.1688	2.6846	1.1178	2.9618	4.1992	2.1952	3.9248	2.6110	2.7574	1.7767		3.7942	2.7574	4.7023	4.5719	4.8273	2.5762	3.1090	2.5190	3.7170	4.5170	4.7510
H12	2.1077	2.5291	3.4031	1.1022	2.7493	4.6265	2.1643	3.6007	2.6110	3.6007	3.7942		1.7767	2.1901	3.3132	3.6487	4.9208	4.7347	5.5289	3.0998	2.5108	2.4960
H13	2.1688	2.9618	2.6846	1.1178	3.9248	4.1992	2.1952	3.7942	2.7574	2.6110	2.7574	1.7767		3.7170	4.5170	4.7510	4.7023	4.5719	4.8273	2.5762	3.1090	2.5190
H14	2.8471	2.2100	4.2997	2.9669	1.1035	5.0193	3.9685	3.0998	2.5762	4.9208	4.7023	2.1901	3.7170		1.7836	1.7806	4.8643	5.0576	6.0822	4.8643	3.7861	4.4700
H15	2.7771	2.1844	3.9732	3.6170	1.1021	4.1236	4.4111	2.5108	3.1090	4.7347	4.5719	3.3132	4.5170	1.7836		1.7946	3.7861	3.9877	5.2200	5.0576	3.9877	5.2171
H16	3.4822	2.1891	4.6281	4.1661	1.1045	5.0043	5.3649	2.4960	2.5190	5.5289	4.8273	3.6487	4.7510	1.7806	1.7946		4.4700	5.2171	6.0218	6.0822	5.2200	6.0218
H17	2.8471	2.9669	2.2100	4.2997	3.9685	1.1035	5.0193	2.1901	3.7170	3.0998	2.5762	4.9208	4.7023	4.8643	3.7861	4.4700		1.7836	1.7806	4.8643	5.0576	6.0822
H18	2.7771	3.6170	2.1844	3.9732	4.4111	1.1021	4.1236	3.3132	4.5170	2.5108	3.1090	4.7347	4.5719	5.0576	3.9877	5.2171	1.7836		1.7946	3.7861	3.9877	5.2200
H19	3.4822	4.1661	2.1891	4.6281	5.3649	1.1045	5.0043	3.6487	4.7510	2.4960	2.5190	5.5289	4.8273	6.0822	5.2200	6.0218	1.7806	1.7946		4.4700	5.2171	6.0218
H20	2.8471	4.2997	2.9669	2.2100	5.0193	3.9685	1.1035	4.9208	4.7023	2.1901	3.7170	3.0998	2.5762	4.8643	5.0576	6.0822	4.8643	3.7861	4.4700		1.7836	1.7806
H21	2.7771	3.9732	3.6170	2.1844	4.1236	4.4111	1.1021	4.7347	4.5719	3.3132	4.5170	2.5108	3.1090	3.7861	3.9877	5.2200	5.0576	3.9877	5.2171	1.7836		1.7946
H22	3.4822	4.6281	4.1661	2.1891	5.0043	5.3649	1.1045	5.5289	4.8273	3.6487	4.7510	2.4960	2.5190	4.4700	5.2171	6.0218	6.0822	5.2200	6.0218	1.7806	1.7946

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.878	N1	C2	H8	107.467
N1	C2	H9	111.332	N1	C3	C6	112.878
N1	C3	H10	107.467	N1	C3	H11	111.332
N1	C4	C7	112.877	N1	C4	H12	107.467
N1	C4	H13	111.332	C2	N1	C3	112.893
C2	N1	C4	112.893	C2	C5	H14	112.047
C2	C5	H15	110.097	C2	C5	H16	110.327
C3	N1	C4	112.893	C3	C6	H17	112.047
C3	C6	H18	110.097	C3	C6	H19	110.327
C4	C7	H20	112.047	C4	C7	H21	110.097
C4	C7	H22	110.327	C5	C2	H8	108.536
C5	C2	H9	110.023	C6	C3	H10	108.536
C6	C3	H11	110.023	C7	C4	H12	108.536
C7	C4	H13	110.023	H8	C2	H9	106.319
H10	C3	H11	106.319	H12	C4	H13	106.319
H14	C5	H15	107.932	H14	C5	H16	107.500
H15	C5	H16	108.832	H17	C6	H18	107.932
H17	C6	H19	107.500	H18	C6	H19	108.833
H20	C7	H21	107.932	H20	C7	H22	107.500
H21	C7	H22	108.832

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.378
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.355
6	C	-0.355
7	C	-0.355
8	H	0.118
9	H	0.089
10	H	0.118
11	H	0.089
12	H	0.118
13	H	0.089
14	H	0.121
15	H	0.131
16	H	0.110
17	H	0.121
18	H	0.131
19	H	0.110
20	H	0.121
21	H	0.131
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	0.589	0.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.295	0.000	0.000
y	0.000	-46.295	0.000
z	0.000	0.000	-48.861

Traceless
	x	y	z
x	1.283	0.000	0.000
y	0.000	1.283	0.000
z	0.000	0.000	-2.566

Polar
3z²-r²	-5.133
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	11.913	0.000	0.000
y	0.000	11.912	0.000
z	0.000	0.000	9.827

<r²> (average value of r²) Å²

<r²>	296.430
(<r²>)^1/2	17.217

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)