CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-51.204561
Energy at 298.15K	-51.222078
HF Energy	-51.204561
Nuclear repulsion energy	192.079107

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	2962	93.88
2	A	3225	2942	22.36
3	A	3220	2938	3.96
4	A	3144	2869	5.39
5	A	3078	2809	292.93
6	A	1660	1515	7.81
7	A	1634	1491	0.82
8	A	1627	1485	2.96
9	A	1554	1418	14.47
10	A	1541	1406	0.62
11	A	1426	1301	4.87
12	A	1272	1161	13.28
13	A	1190	1086	4.33
14	A	1101	1005	3.50
15	A	872	795	0.04
16	A	789	720	13.49
17	A	461	421	6.81
18	A	298	272	1.37
19	A	196	179	1.66
20	A	92	84	0.02
21	E	3252	2968	107.37
21	E	3252	2968	107.37
22	E	3231	2949	66.53
22	E	3231	2949	66.53
23	E	3211	2930	32.23
23	E	3211	2930	32.23
24	E	3143	2868	63.87
24	E	3143	2868	63.87
25	E	3065	2797	14.70
25	E	3065	2797	14.70
26	E	1657	1512	4.82
26	E	1657	1512	4.82
27	E	1639	1496	0.42
27	E	1639	1496	0.42
28	E	1626	1484	5.29
28	E	1626	1484	5.29
29	E	1553	1417	17.44
29	E	1553	1417	17.44
30	E	1528	1394	16.10
30	E	1528	1394	16.10
31	E	1447	1320	24.50
31	E	1447	1320	24.50
32	E	1356	1238	20.83
32	E	1356	1238	20.83
33	E	1202	1097	10.13
33	E	1202	1097	10.13
34	E	1181	1077	28.34
34	E	1181	1077	28.34
35	E	999	911	1.22
35	E	999	911	1.22
36	E	869	793	4.07
36	E	869	793	4.07
37	E	497	453	2.16
37	E	497	453	2.16
38	E	331	302	0.53
38	E	331	302	0.53
39	E	218	199	0.10
39	E	218	199	0.10
40	E	81	74	0.17
40	E	81	74	0.17

Unscaled Zero Point Vibrational Energy (zpe) 47897.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 43706.5 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 HF/CEP-121G

A	B	C
0.07544	0.07544	0.04416

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.112
C2	-0.319	1.394	0.485
C3	-1.048	-0.973	0.485
C4	1.367	-0.421	0.485
C5	0.274	2.423	-0.492
C6	-2.235	-0.974	-0.492
C7	1.961	-1.449	-0.492
H8	-1.397	1.507	0.488
H9	0.018	1.611	1.505
H10	-0.606	-1.963	0.488
H11	-1.404	-0.790	1.505
H12	2.003	0.457	0.488
H13	1.386	-0.821	1.505
H14	1.359	2.371	-0.527
H15	-0.102	2.243	-1.494
H16	0.000	3.433	-0.192
H17	-2.733	-0.009	-0.527
H18	-1.892	-1.210	-1.494
H19	-2.973	-1.716	-0.192
H20	1.374	-2.362	-0.527
H21	1.994	-1.033	-1.494
H22	2.973	-1.716	-0.192

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		1.4778	1.4778	1.4778	2.5119	2.5119	2.5119	2.0890	2.1306	2.0890	2.1306	2.0890	2.1306	2.8064	2.7603	3.4461	2.8064	2.7603	3.4461	2.8064	2.7603	3.4461
C2	1.4778		2.4765	2.4765	1.5377	3.1990	3.7728	1.0842	1.0966	3.3694	2.6436	2.5043	2.9759	2.1892	2.1641	2.1718	2.9696	3.6288	4.1442	4.2424	3.8927	4.5789
C3	1.4778	2.4765		2.4765	3.7728	1.5377	3.1990	2.5043	2.9759	1.0842	1.0966	3.3694	2.6436	4.2424	3.8927	4.5789	2.1892	2.1641	2.1718	2.9696	3.6288	4.1442
C4	1.4778	2.4765	2.4765		3.1990	3.7728	1.5377	3.3694	2.6436	2.5043	2.9759	1.0842	1.0966	2.9696	3.6288	4.1442	4.2424	3.8927	4.5789	2.1892	2.1641	2.1718
C5	2.5119	1.5377	3.7728	3.1990		4.2234	4.2234	2.1430	2.1710	4.5797	4.1387	2.7957	3.9688	1.0862	1.0853	1.0885	3.8675	4.3465	5.2694	4.9100	3.9882	4.9504
C6	2.5119	3.1990	1.5377	3.7728	4.2234		4.2234	2.7957	3.9688	2.1430	2.1710	4.5797	4.1387	4.9100	3.9882	4.9504	1.0862	1.0853	1.0885	3.8675	4.3465	5.2694
C7	2.5119	3.7728	3.1990	1.5377	4.2234	4.2234		4.5797	4.1387	2.7957	3.9688	2.1430	2.1710	3.8675	4.3465	5.2694	4.9100	3.9882	4.9504	1.0862	1.0853	1.0885
H8	2.0890	1.0842	2.5043	3.3694	2.1430	2.7957	4.5797		1.7464	3.5590	2.5119	3.5590	3.7687	3.0612	2.4792	2.4746	2.2607	3.3987	3.6514	4.8660	4.6771	5.4723
H9	2.1306	1.0966	2.9759	2.6436	2.1710	3.9688	4.1387	1.7464		3.7687	2.7909	2.5119	2.7909	2.5504	3.0674	2.4898	3.7846	4.5389	4.7854	4.6644	4.4599	4.7627
H10	2.0890	3.3694	1.0842	2.5043	4.5797	2.1430	2.7957	3.5590	3.7687		1.7464	3.5590	2.5119	4.8660	4.6771	5.4723	3.0612	2.4792	2.4746	2.2607	3.3987	3.6514
H11	2.1306	2.6436	1.0966	2.9759	4.1387	2.1710	3.9688	2.5119	2.7909	1.7464		3.7687	2.7909	4.6644	4.4599	4.7627	2.5504	3.0674	2.4898	3.7846	4.5389	4.7854
H12	2.0890	2.5043	3.3694	1.0842	2.7957	4.5797	2.1430	3.5590	2.5119	3.5590	3.7687		1.7464	2.2607	3.3987	3.6514	4.8660	4.6771	5.4723	3.0612	2.4792	2.4746
H13	2.1306	2.9759	2.6436	1.0966	3.9688	4.1387	2.1710	3.7687	2.7909	2.5119	2.7909	1.7464		3.7846	4.5389	4.7854	4.6644	4.4599	4.7627	2.5504	3.0674	2.4898
H14	2.8064	2.1892	4.2424	2.9696	1.0862	4.9100	3.8675	3.0612	2.5504	4.8660	4.6644	2.2607	3.7846		1.7564	1.7563	4.7334	4.9319	5.9650	4.7334	3.5956	4.4075
H15	2.7603	2.1641	3.8927	3.6288	1.0853	3.9882	4.3465	2.4792	3.0674	4.6771	4.4599	3.3987	4.5389	1.7564		1.7664	3.5956	3.8893	5.0610	4.9319	3.8893	5.1795
H16	3.4461	2.1718	4.5789	4.1442	1.0885	4.9504	5.2694	2.4746	2.4898	5.4723	4.7627	3.6514	4.7854	1.7563	1.7664		4.4075	5.1795	5.9456	5.9650	5.0610	5.9456
H17	2.8064	2.9696	2.1892	4.2424	3.8675	1.0862	4.9100	2.2607	3.7846	3.0612	2.5504	4.8660	4.6644	4.7334	3.5956	4.4075		1.7564	1.7563	4.7334	4.9319	5.9650
H18	2.7603	3.6288	2.1641	3.8927	4.3465	1.0853	3.9882	3.3987	4.5389	2.4792	3.0674	4.6771	4.4599	4.9319	3.8893	5.1795	1.7564		1.7664	3.5956	3.8893	5.0610
H19	3.4461	4.1442	2.1718	4.5789	5.2694	1.0885	4.9504	3.6514	4.7854	2.4746	2.4898	5.4723	4.7627	5.9650	5.0610	5.9456	1.7563	1.7664		4.4075	5.1795	5.9456
H20	2.8064	4.2424	2.9696	2.1892	4.9100	3.8675	1.0862	4.8660	4.6644	2.2607	3.7846	3.0612	2.5504	4.7334	4.9319	5.9650	4.7334	3.5956	4.4075		1.7564	1.7563
H21	2.7603	3.8927	3.6288	2.1641	3.9882	4.3465	1.0853	4.6771	4.4599	3.3987	4.5389	2.4792	3.0674	3.5956	3.8893	5.0610	4.9319	3.8893	5.1795	1.7564		1.7664
H22	3.4461	4.5789	4.1442	2.1718	4.9504	5.2694	1.0885	5.4723	4.7627	3.6514	4.7854	2.4746	2.4898	4.4075	5.1795	5.9456	5.9650	5.0610	5.9456	1.7563	1.7664

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.800	N1	C2	H8	108.268
N1	C2	H9	110.844	N1	C3	C6	112.800
N1	C3	H10	108.268	N1	C3	H11	110.844
N1	C4	C7	112.800	N1	C4	H12	108.268
N1	C4	H13	110.844	C2	N1	C3	113.843
C2	N1	C4	113.843	C2	C5	H14	111.939
C2	C5	H15	109.991	C2	C5	H16	110.410
C3	N1	C4	113.843	C3	C6	H17	111.939
C3	C6	H18	109.991	C3	C6	H19	110.409
C4	C7	H20	111.939	C4	C7	H21	109.991
C4	C7	H22	110.410	C5	C2	H8	108.396
C5	C2	H9	109.871	C6	C3	H10	108.396
C6	C3	H11	109.871	C7	C4	H12	108.396
C7	C4	H13	109.871	H8	C2	H9	106.415
H10	C3	H11	106.415	H12	C4	H13	106.415
H14	C5	H15	107.965	H14	C5	H16	107.729
H15	C5	H16	108.706	H17	C6	H18	107.965
H17	C6	H19	107.729	H18	C6	H19	108.706
H20	C7	H21	107.965	H20	C7	H22	107.728
H21	C7	H22	108.706

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.311
2	C	-0.150
3	C	-0.150
4	C	-0.150
5	C	-0.407
6	C	-0.407
7	C	-0.407
8	H	0.133
9	H	0.115
10	H	0.133
11	H	0.115
12	H	0.133
13	H	0.115
14	H	0.133
15	H	0.146
16	H	0.133
17	H	0.133
18	H	0.146
19	H	0.133
20	H	0.133
21	H	0.146
22	H	0.133

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	0.858	0.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.732	0.000	0.000
y	0.000	-46.732	0.000
z	0.000	0.000	-49.235

Traceless
	x	y	z
x	1.251	0.000	0.000
y	0.000	1.251	0.000
z	0.000	0.000	-2.502

Polar
3z²-r²	-5.004
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	11.407	0.000	0.000
y	0.000	11.407	0.000
z	0.000	0.000	10.002

<r²> (average value of r²) Å²

<r²>	239.864
(<r²>)^1/2	15.488

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/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: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)