CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-290.484772
Energy at 298.15K	-290.502409
HF Energy	-290.484772
Nuclear repulsion energy	337.848821

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2929	56.92
2	A	3221	2919	14.50
3	A	3216	2915	23.83
4	A	3163	2867	9.13
5	A	3078	2790	221.16
6	A	1642	1488	9.42
7	A	1611	1460	0.01
8	A	1604	1454	2.85
9	A	1553	1408	13.11
10	A	1527	1384	0.30
11	A	1434	1299	6.24
12	A	1273	1154	12.02
13	A	1181	1070	4.37
14	A	1092	990	3.64
15	A	872	790	0.54
16	A	810	734	10.68
17	A	474	430	3.80
18	A	318	289	0.81
19	A	206	187	0.87
20	A	104	95	0.00
21	E	3243	2939	105.02
21	E	3243	2939	105.02
22	E	3221	2920	24.52
22	E	3221	2920	24.52
23	E	3206	2906	20.68
23	E	3206	2906	20.68
24	E	3163	2867	44.75
24	E	3163	2867	44.75
25	E	3067	2780	12.58
25	E	3067	2780	12.58
26	E	1636	1483	3.57
26	E	1636	1483	3.57
27	E	1616	1465	0.22
27	E	1616	1465	0.22
28	E	1605	1455	3.21
28	E	1605	1455	3.21
29	E	1549	1404	26.64
29	E	1549	1404	26.64
30	E	1518	1376	5.74
30	E	1518	1376	5.74
31	E	1446	1311	21.01
31	E	1446	1311	21.01
32	E	1350	1224	21.09
32	E	1350	1224	21.09
33	E	1193	1082	12.56
33	E	1193	1082	12.56
34	E	1169	1060	23.75
34	E	1169	1060	23.75
35	E	991	898	1.12
35	E	991	898	1.12
36	E	860	780	3.07
36	E	860	780	3.07
37	E	505	458	1.52
37	E	505	458	1.52
38	E	341	309	0.43
38	E	341	309	0.43
39	E	227	206	0.05
39	E	227	206	0.05
40	E	93	84	0.17
40	E	93	84	0.17

Unscaled Zero Point Vibrational Energy (zpe) 47804.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 43329.6 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 HF/Def2TZVPP

A	B	C
0.07733	0.07733	0.04473

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.049
C2	-0.319	1.358	0.459
C3	-1.017	-0.955	0.459
C4	1.336	-0.403	0.459
C5	0.279	2.418	-0.456
C6	-2.234	-0.967	-0.456
C7	1.954	-1.451	-0.456
H8	-1.393	1.475	0.450
H9	-0.003	1.537	1.490
H10	-0.581	-1.944	0.450
H11	-1.330	-0.771	1.490
H12	1.974	0.469	0.450
H13	1.333	-0.766	1.490
H14	1.361	2.374	-0.482
H15	-0.083	2.285	-1.468
H16	0.000	3.409	-0.117
H17	-2.736	-0.008	-0.482
H18	-1.938	-1.215	-1.468
H19	-2.952	-1.705	-0.117
H20	1.375	-2.366	-0.482
H21	2.021	-1.071	-1.468
H22	2.952	-1.705	-0.117

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		1.4541	1.4541	1.4541	2.4857	2.4857	2.4857	2.0685	2.1070	2.0685	2.1070	2.0685	2.1070	2.7873	2.7441	3.4132	2.7873	2.7441	3.4132	2.7873	2.7441	3.4132
C2	1.4541		2.4164	2.4164	1.5224	3.1480	3.7275	1.0811	1.0930	3.3130	2.5729	2.4593	2.8815	2.1765	2.1510	2.1539	2.9319	3.5990	4.0803	4.1978	3.8840	4.5181
C3	1.4541	2.4164		2.4164	3.7275	1.5224	3.1480	2.4593	2.8815	1.0811	1.0930	3.3130	2.5729	4.1978	3.8840	4.5181	2.1765	2.1510	2.1539	2.9319	3.5990	4.0803
C4	1.4541	2.4164	2.4164		3.1480	3.7275	1.5224	3.3130	2.5729	2.4593	2.8815	1.0811	1.0930	2.9319	3.5990	4.0803	4.1978	3.8840	4.5181	2.1765	2.1510	2.1539
C5	2.4857	1.5224	3.7275	3.1480		4.2156	4.2156	2.1233	2.1545	4.5375	4.0678	2.7368	3.8773	1.0828	1.0827	1.0847	3.8706	4.3742	5.2493	4.9074	4.0281	4.9249
C6	2.4857	3.1480	1.5224	3.7275	4.2156		4.2156	2.7368	3.8773	2.1232	2.1545	4.5375	4.0678	4.9074	4.0281	4.9249	1.0828	1.0827	1.0847	3.8706	4.3742	5.2493
C7	2.4857	3.7275	3.1480	1.5224	4.2156	4.2156		4.5375	4.0678	2.7368	3.8773	2.1232	2.1545	3.8706	4.3742	5.2493	4.9074	4.0281	4.9249	1.0828	1.0827	1.0847
H8	2.0685	1.0811	2.4593	3.3130	2.1233	2.7368	4.5375		1.7374	3.5147	2.4763	3.5147	3.6793	3.0434	2.4598	2.4501	2.2070	3.3479	3.5864	4.8255	4.6707	5.4147
H9	2.1070	1.0930	2.8815	2.5729	2.1545	3.8773	4.0678	1.7374		3.6793	2.6627	2.4763	2.6627	2.5388	3.0517	2.4666	3.7075	4.4792	4.6679	4.5846	4.4322	4.6717
H10	2.0685	3.3130	1.0811	2.4593	4.5375	2.1232	2.7368	3.5147	3.6793		1.7374	3.5147	2.4763	4.8255	4.6707	5.4147	3.0434	2.4598	2.4501	2.2070	3.3479	3.5864
H11	2.1070	2.5729	1.0930	2.8815	4.0678	2.1545	3.8773	2.4763	2.6627	1.7374		3.6793	2.6627	4.5846	4.4322	4.6717	2.5388	3.0517	2.4666	3.7075	4.4792	4.6679
H12	2.0685	2.4593	3.3130	1.0811	2.7368	4.5375	2.1232	3.5147	2.4763	3.5147	3.6793		1.7374	2.2070	3.3479	3.5864	4.8255	4.6707	5.4147	3.0434	2.4598	2.4501
H13	2.1070	2.8815	2.5729	1.0930	3.8773	4.0678	2.1545	3.6793	2.6627	2.4763	2.6627	1.7374		3.7075	4.4792	4.6679	4.5846	4.4322	4.6717	2.5388	3.0517	2.4666
H14	2.7873	2.1765	4.1978	2.9319	1.0828	4.9074	3.8706	3.0434	2.5388	4.8255	4.5846	2.2070	3.7075		1.7511	1.7486	4.7396	4.9732	5.9476	4.7396	3.6433	4.3932
H15	2.7441	2.1510	3.8840	3.5990	1.0827	4.0281	4.3742	2.4598	3.0517	4.6707	4.4322	3.3479	4.4792	1.7511		1.7595	3.6433	3.9611	5.0970	4.9732	3.9611	5.1924
H16	3.4132	2.1539	4.5181	4.0803	1.0847	4.9249	5.2493	2.4501	2.4666	5.4147	4.6717	3.5864	4.6679	1.7486	1.7595		4.3932	5.1924	5.9050	5.9476	5.0970	5.9050
H17	2.7873	2.9319	2.1765	4.1978	3.8706	1.0828	4.9074	2.2070	3.7075	3.0434	2.5388	4.8255	4.5846	4.7396	3.6433	4.3932		1.7511	1.7486	4.7396	4.9732	5.9476
H18	2.7441	3.5990	2.1510	3.8840	4.3742	1.0827	4.0281	3.3479	4.4792	2.4598	3.0517	4.6707	4.4322	4.9732	3.9611	5.1924	1.7511		1.7595	3.6433	3.9611	5.0970
H19	3.4132	4.0803	2.1539	4.5181	5.2493	1.0847	4.9249	3.5864	4.6679	2.4501	2.4666	5.4147	4.6717	5.9476	5.0970	5.9050	1.7486	1.7595		4.3932	5.1924	5.9050
H20	2.7873	4.1978	2.9319	2.1765	4.9074	3.8706	1.0828	4.8255	4.5846	2.2070	3.7075	3.0434	2.5388	4.7396	4.9732	5.9476	4.7396	3.6433	4.3932		1.7511	1.7486
H21	2.7441	3.8840	3.5990	2.1510	4.0281	4.3742	1.0827	4.6707	4.4322	3.3479	4.4792	2.4598	3.0517	3.6433	3.9611	5.0970	4.9732	3.9611	5.1924	1.7511		1.7595
H22	3.4132	4.5181	4.0803	2.1539	4.9249	5.2493	1.0847	5.4147	4.6717	3.5864	4.6679	2.4501	2.4666	4.3932	5.1924	5.9050	5.9476	5.0970	5.9050	1.7486	1.7595

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.233	N1	C2	H8	108.455
N1	C2	H9	110.835	N1	C3	C6	113.233
N1	C3	H10	108.455	N1	C3	H11	110.835
N1	C4	C7	113.233	N1	C4	H12	108.455
N1	C4	H13	110.835	C2	N1	C3	112.381
C2	N1	C4	112.381	C2	C5	H14	112.225
C2	C5	H15	110.174	C2	C5	H16	110.283
C3	N1	C4	112.381	C3	C6	H17	112.225
C3	C6	H18	110.174	C3	C6	H19	110.283
C4	C7	H20	112.225	C4	C7	H21	110.174
C4	C7	H22	110.283	C5	C2	H8	108.081
C5	C2	H9	109.838	C6	C3	H10	108.081
C6	C3	H11	109.838	C7	C4	H12	108.081
C7	C4	H13	109.838	H8	C2	H9	106.098
H10	C3	H11	106.098	H12	C4	H13	106.098
H14	C5	H15	107.933	H14	C5	H16	107.560
H15	C5	H16	108.546	H17	C6	H18	107.932
H17	C6	H19	107.560	H18	C6	H19	108.546
H20	C7	H21	107.933	H20	C7	H22	107.560
H21	C7	H22	108.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.246
2	C	0.032
3	C	0.032
4	C	0.032
5	C	-0.174
6	C	-0.174
7	C	-0.174
8	H	0.045
9	H	0.031
10	H	0.045
11	H	0.031
12	H	0.045
13	H	0.031
14	H	0.042
15	H	0.053
16	H	0.053
17	H	0.042
18	H	0.053
19	H	0.053
20	H	0.042
21	H	0.053
22	H	0.053

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	0.668	0.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.921	0.000	0.000
y	0.000	-46.921	0.000
z	0.000	0.000	-49.015

Traceless
	x	y	z
x	1.047	0.000	0.000
y	0.000	1.047	0.000
z	0.000	0.000	-2.094

Polar
3z²-r²	-4.187
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	12.183	0.000	0.000
y	0.000	12.183	0.000
z	0.000	0.000	10.605

<r²> (average value of r²) Å²

<r²>	286.043
(<r²>)^1/2	16.913

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)