CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-52.758972
Energy at 298.15K	-52.775912
HF Energy	-52.758972
Nuclear repulsion energy	190.337046

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3009	92.72
2	A	3067	2989	6.32
3	A	3046	2969	0.61
4	A	2987	2911	9.70
5	A	2881	2808	306.22
6	A	1533	1494	9.94
7	A	1512	1473	1.17
8	A	1508	1469	3.20
9	A	1427	1390	13.04
10	A	1411	1375	4.78
11	A	1310	1276	3.31
12	A	1164	1135	9.40
13	A	1092	1064	3.02
14	A	1021	995	5.24
15	A	807	787	0.65
16	A	719	700	13.69
17	A	421	410	4.50
18	A	278	271	1.59
19	A	181	176	1.23
20	A	81	79	0.01
21	E	3089	3010	52.12
21	E	3089	3010	52.15
22	E	3072	2994	93.39
22	E	3072	2994	93.47
23	E	3043	2966	20.42
23	E	3043	2966	20.41
24	E	2986	2910	52.23
24	E	2986	2910	52.23
25	E	2864	2791	28.76
25	E	2864	2791	28.74
26	E	1530	1491	7.57
26	E	1530	1491	7.57
27	E	1520	1481	2.01
27	E	1520	1481	2.01
28	E	1505	1467	3.62
28	E	1505	1467	3.62
29	E	1427	1390	13.70
29	E	1427	1390	13.70
30	E	1398	1363	11.03
30	E	1398	1363	11.03
31	E	1322	1289	24.77
31	E	1322	1289	24.76
32	E	1236	1204	21.72
32	E	1236	1204	21.72
33	E	1104	1076	6.29
33	E	1104	1076	6.29
34	E	1085	1057	35.25
34	E	1085	1057	35.25
35	E	924	900	1.37
35	E	924	900	1.37
36	E	803	782	4.51
36	E	803	782	4.52
37	E	463	451	2.56
37	E	463	451	2.56
38	E	299	291	0.40
38	E	299	291	0.40
39	E	202	197	0.08
39	E	202	197	0.08
40	E	75	73	0.21
40	E	75	73	0.21

Unscaled Zero Point Vibrational Energy (zpe) 44713.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 43572.8 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/CEP-121G

A	B	C
0.07432	0.07432	0.04286

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.058
C2	-0.337	1.398	0.461
C3	-1.042	-0.991	0.461
C4	1.379	-0.407	0.461
C5	0.302	2.465	-0.460
C6	-2.285	-0.971	-0.460
C7	1.983	-1.494	-0.460
H8	-1.428	1.508	0.413
H9	-0.047	1.587	1.518
H10	-0.592	-1.990	0.413
H11	-1.351	-0.835	1.518
H12	2.019	0.483	0.413
H13	1.398	-0.753	1.518
H14	1.399	2.423	-0.438
H15	-0.022	2.309	-1.496
H16	0.000	3.473	-0.141
H17	-2.798	-0.000	-0.438
H18	-1.989	-1.174	-1.496
H19	-3.007	-1.736	-0.141
H20	1.399	-2.423	-0.438
H21	2.011	-1.135	-1.496
H22	3.007	-1.736	-0.141

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		1.4932	1.4932	1.4932	2.5363	2.5363	2.5363	2.1065	2.1573	2.1065	2.1573	2.1065	2.1573	2.8418	2.7832	3.4784	2.8418	2.7832	3.4784	2.8418	2.7832	3.4784
C2	1.4932		2.4902	2.4902	1.5475	3.2018	3.8201	1.0968	1.1122	3.3976	2.6698	2.5287	2.9586	2.2081	2.1815	2.1870	2.9696	3.6288	4.1610	4.2922	3.9697	4.6230
C3	1.4932	2.4902		2.4902	3.8201	1.5475	3.2018	2.5287	2.9586	1.0968	1.1122	3.3976	2.6698	4.2922	3.9697	4.6230	2.2081	2.1815	2.1870	2.9696	3.6288	4.1610
C4	1.4932	2.4902	2.4902		3.2018	3.8201	1.5475	3.3976	2.6698	2.5287	2.9586	1.0968	1.1122	2.9696	3.6288	4.1610	4.2922	3.9697	4.6230	2.2081	2.1815	2.1870
C5	2.5363	1.5475	3.8201	3.2018		4.3007	4.3007	2.1607	2.1912	4.6266	4.1866	2.7641	3.9323	1.0980	1.0967	1.0995	3.9606	4.4226	5.3573	5.0095	4.1174	5.0069
C6	2.5363	3.2018	1.5475	3.8201	4.3007		4.3007	2.7641	3.9323	2.1607	2.1912	4.6266	4.1866	5.0095	4.1174	5.0069	1.0980	1.0967	1.0995	3.9606	4.4226	5.3573
C7	2.5363	3.8201	3.2018	1.5475	4.3007	4.3007		4.6266	4.1866	2.7641	3.9323	2.1607	2.1912	3.9606	4.4226	5.3573	5.0095	4.1174	5.0069	1.0980	1.0967	1.0995
H8	2.1065	1.0968	2.5287	3.3976	2.1607	2.7641	4.6266		1.7696	3.5963	2.5910	3.5963	3.7836	3.0908	2.5021	2.4914	2.2085	3.3392	3.6506	4.9161	4.7384	5.5228
H9	2.1573	1.1122	2.9586	2.6698	2.1912	3.9323	4.1866	1.7696		3.7836	2.7507	2.5910	2.7507	2.5724	3.0988	2.5119	3.7302	4.5249	4.7500	4.6909	4.5531	4.8097
H10	2.1065	3.3976	1.0968	2.5287	4.6266	2.1607	2.7641	3.5963	3.7836		1.7696	3.5963	2.5910	4.9161	4.7384	5.5228	3.0908	2.5021	2.4914	2.2085	3.3392	3.6506
H11	2.1573	2.6698	1.1122	2.9586	4.1866	2.1912	3.9323	2.5910	2.7507	1.7696		3.7836	2.7507	4.6909	4.5531	4.8097	2.5724	3.0988	2.5119	3.7302	4.5249	4.7500
H12	2.1065	2.5287	3.3976	1.0968	2.7641	4.6266	2.1607	3.5963	2.5910	3.5963	3.7836		1.7696	2.2085	3.3392	3.6506	4.9161	4.7384	5.5228	3.0908	2.5021	2.4914
H13	2.1573	2.9586	2.6698	1.1122	3.9323	4.1866	2.1912	3.7836	2.7507	2.5910	2.7507	1.7696		3.7302	4.5249	4.7500	4.6909	4.5531	4.8097	2.5724	3.0988	2.5119
H14	2.8418	2.2081	4.2922	2.9696	1.0980	5.0095	3.9606	3.0908	2.5724	4.9161	4.6909	2.2085	3.7302		1.7752	1.7737	4.8466	5.0532	6.0670	4.8466	3.7625	4.4699
H15	2.7832	2.1815	3.9697	3.6288	1.0967	4.1174	4.4226	2.5021	3.0988	4.7384	4.5531	3.3392	4.5249	1.7752		1.7856	3.7625	3.9999	5.2068	5.0532	3.9999	5.2327
H16	3.4784	2.1870	4.6230	4.1610	1.0995	5.0069	5.3573	2.4914	2.5119	5.5228	4.8097	3.6506	4.7500	1.7737	1.7856		4.4699	5.2327	6.0150	6.0670	5.2068	6.0150
H17	2.8418	2.9696	2.2081	4.2922	3.9606	1.0980	5.0095	2.2085	3.7302	3.0908	2.5724	4.9161	4.6909	4.8466	3.7625	4.4699		1.7752	1.7737	4.8466	5.0532	6.0670
H18	2.7832	3.6288	2.1815	3.9697	4.4226	1.0967	4.1174	3.3392	4.5249	2.5021	3.0988	4.7384	4.5531	5.0532	3.9999	5.2327	1.7752		1.7856	3.7625	3.9999	5.2068
H19	3.4784	4.1610	2.1870	4.6230	5.3573	1.0995	5.0069	3.6506	4.7500	2.4914	2.5119	5.5228	4.8097	6.0670	5.2068	6.0150	1.7737	1.7856		4.4699	5.2327	6.0150
H20	2.8418	4.2922	2.9696	2.2081	5.0095	3.9606	1.0980	4.9161	4.6909	2.2085	3.7302	3.0908	2.5724	4.8466	5.0532	6.0670	4.8466	3.7625	4.4699		1.7752	1.7737
H21	2.7832	3.9697	3.6288	2.1815	4.1174	4.4226	1.0967	4.7384	4.5531	3.3392	4.5249	2.5021	3.0988	3.7625	3.9999	5.2068	5.0532	3.9999	5.2327	1.7752		1.7856
H22	3.4784	4.6230	4.1610	2.1870	5.0069	5.3573	1.0995	5.5228	4.8097	3.6506	4.7500	2.4914	2.5119	4.4699	5.2327	6.0150	6.0670	5.2068	6.0150	1.7737	1.7856

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.042	N1	C2	H8	107.864
N1	C2	H9	110.944	N1	C3	C6	113.042
N1	C3	H10	107.864	N1	C3	H11	110.944
N1	C4	C7	113.042	N1	C4	H12	107.864
N1	C4	H13	110.944	C2	N1	C3	112.994
C2	N1	C4	112.994	C2	C5	H14	112.047
C2	C5	H15	110.009	C2	C5	H16	110.282
C3	N1	C4	112.994	C3	C6	H17	112.047
C3	C6	H18	110.009	C3	C6	H19	110.282
C4	C7	H20	112.047	C4	C7	H21	110.009
C4	C7	H22	110.282	C5	C2	H8	108.388
C5	C2	H9	109.870	C6	C3	H10	108.388
C6	C3	H11	109.870	C7	C4	H12	108.388
C7	C4	H13	109.870	H8	C2	H9	106.466
H10	C3	H11	106.466	H12	C4	H13	106.466
H14	C5	H15	107.966	H14	C5	H16	107.644
H15	C5	H16	108.792	H17	C6	H18	107.966
H17	C6	H19	107.644	H18	C6	H19	108.792
H20	C7	H21	107.966	H20	C7	H22	107.644
H21	C7	H22	108.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.078
2	C	-0.210
3	C	-0.210
4	C	-0.210
5	C	-0.429
6	C	-0.429
7	C	-0.429
8	H	0.134
9	H	0.110
10	H	0.134
11	H	0.110
12	H	0.134
13	H	0.110
14	H	0.137
15	H	0.150
16	H	0.135
17	H	0.137
18	H	0.150
19	H	0.135
20	H	0.137
21	H	0.150
22	H	0.135

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	0.697	0.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.823	0.000	0.000
y	0.000	-46.823	0.000
z	0.000	0.000	-49.657

Traceless
	x	y	z
x	1.417	0.000	0.000
y	0.000	1.417	0.000
z	0.000	0.000	-2.833

Polar
3z²-r²	-5.667
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	12.842	-0.001	0.000
y	-0.001	12.841	0.000
z	0.000	0.000	11.120

<r²> (average value of r²) Å²

<r²>	244.663
(<r²>)^1/2	15.642

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)