CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-290.281852
Energy at 298.15K	-290.299331
HF Energy	-290.281852
Nuclear repulsion energy	335.246425

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2966	93.25
2	A	3272	2946	24.88
3	A	3268	2942	2.49
4	A	3197	2879	7.91
5	A	3130	2818	277.61
6	A	1670	1504	9.97
7	A	1645	1481	1.11
8	A	1638	1474	3.51
9	A	1564	1408	14.62
10	A	1555	1401	0.38
11	A	1437	1294	3.20
12	A	1282	1155	16.04
13	A	1201	1081	5.97
14	A	1108	998	2.93
15	A	882	794	0.25
16	A	790	711	11.93
17	A	463	417	7.83
18	A	303	273	1.51
19	A	196	177	2.17
20	A	89	80	0.06
21	E	3299	2971	105.45
21	E	3299	2971	105.45
22	E	3279	2952	71.05
22	E	3279	2952	71.05
23	E	3260	2935	29.15
23	E	3260	2935	29.15
24	E	3196	2878	70.35
24	E	3196	2878	70.35
25	E	3119	2808	16.28
25	E	3119	2808	16.28
26	E	1668	1502	5.75
26	E	1668	1502	5.75
27	E	1651	1486	0.88
27	E	1651	1486	0.88
28	E	1637	1474	7.14
28	E	1637	1474	7.14
29	E	1564	1408	15.69
29	E	1564	1408	15.69
30	E	1541	1387	12.83
30	E	1541	1387	12.83
31	E	1458	1313	23.07
31	E	1458	1313	23.07
32	E	1365	1229	24.36
32	E	1365	1229	24.36
33	E	1213	1092	10.52
33	E	1213	1092	10.52
34	E	1188	1070	28.78
34	E	1188	1070	28.78
35	E	1006	906	0.56
35	E	1006	906	0.56
36	E	880	792	5.55
36	E	880	792	5.55
37	E	501	451	2.81
37	E	501	451	2.81
38	E	334	301	0.69
38	E	334	301	0.69
39	E	222	200	0.07
39	E	222	200	0.07
40	E	81	73	0.20
40	E	81	73	0.20

Unscaled Zero Point Vibrational Energy (zpe) 48452.2 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 43626.4 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 HF/SDD

A	B	C
0.07599	0.07599	0.04452

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

Geometric Data calculated at HF/SDD

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.120
C2	-0.322	1.390	0.484
C3	-1.043	-0.974	0.484
C4	1.364	-0.416	0.484
C5	0.274	2.411	-0.492
C6	-2.225	-0.968	-0.492
C7	1.951	-1.443	-0.492
H8	-1.398	1.502	0.480
H9	0.008	1.613	1.503
H10	-0.602	-1.962	0.480
H11	-1.401	-0.800	1.503
H12	2.000	0.460	0.480
H13	1.393	-0.813	1.503
H14	1.356	2.358	-0.522
H15	-0.098	2.226	-1.492
H16	0.000	3.421	-0.200
H17	-2.720	-0.005	-0.522
H18	-1.879	-1.197	-1.492
H19	-2.963	-1.710	-0.200
H20	1.364	-2.354	-0.522
H21	1.977	-1.029	-1.492
H22	2.963	-1.710	-0.200

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		1.4721	1.4721	1.4721	2.5028	2.5028	2.5028	2.0829	2.1241	2.0829	2.1241	2.0829	2.1241	2.7952	2.7506	3.4359	2.7952	2.7506	3.4359	2.7952	2.7506	3.4359
C2	1.4721		2.4708	2.4708	1.5331	3.1837	3.7606	1.0819	1.0937	3.3629	2.6450	2.5007	2.9715	2.1830	2.1576	2.1672	2.9512	3.6090	4.1295	4.2269	3.8777	4.5679
C3	1.4721	2.4708		2.4708	3.7606	1.5331	3.1837	2.5007	2.9715	1.0819	1.0937	3.3629	2.6450	4.2269	3.8777	4.5679	2.1830	2.1576	2.1672	2.9512	3.6090	4.1295
C4	1.4721	2.4708	2.4708		3.1837	3.7606	1.5331	3.3629	2.6450	2.5007	2.9715	1.0819	1.0937	2.9512	3.6090	4.1295	4.2269	3.8777	4.5679	2.1830	2.1576	2.1672
C5	2.5028	1.5331	3.7606	3.1837		4.2032	4.2032	2.1368	2.1648	4.5641	4.1343	2.7804	3.9529	1.0840	1.0832	1.0863	3.8474	4.3196	5.2487	4.8880	3.9664	4.9298
C6	2.5028	3.1837	1.5331	3.7606	4.2032		4.2032	2.7804	3.9529	2.1368	2.1648	4.5641	4.1343	4.8880	3.9664	4.9298	1.0840	1.0832	1.0863	3.8474	4.3196	5.2487
C7	2.5028	3.7606	3.1837	1.5331	4.2032	4.2032		4.5641	4.1343	2.7804	3.9529	2.1368	2.1648	3.8474	4.3196	5.2487	4.8880	3.9664	4.9298	1.0840	1.0832	1.0863
H8	2.0829	1.0819	2.5007	3.3629	2.1368	2.7804	4.5641		1.7419	3.5537	2.5188	3.5537	3.7674	3.0532	2.4707	2.4696	2.2410	3.3774	3.6372	4.8474	4.6561	5.4585
H9	2.1241	1.0937	2.9715	2.6450	2.1648	3.9529	4.1343	1.7419		3.7674	2.7935	2.5188	2.7935	2.5445	3.0590	2.4835	3.7627	4.5197	4.7712	4.6554	4.4524	4.7618
H10	2.0829	3.3629	1.0819	2.5007	4.5641	2.1368	2.7804	3.5537	3.7674		1.7419	3.5537	2.5188	4.8474	4.6561	5.4584	3.0532	2.4707	2.4696	2.2410	3.3774	3.6372
H11	2.1241	2.6450	1.0937	2.9715	4.1343	2.1648	3.9529	2.5188	2.7935	1.7419		3.7674	2.7935	4.6554	4.4524	4.7618	2.5445	3.0590	2.4835	3.7627	4.5197	4.7712
H12	2.0829	2.5007	3.3629	1.0819	2.7804	4.5641	2.1368	3.5537	2.5188	3.5537	3.7674		1.7418	2.2410	3.3774	3.6372	4.8474	4.6561	5.4585	3.0532	2.4707	2.4696
H13	2.1241	2.9715	2.6450	1.0937	3.9529	4.1343	2.1648	3.7674	2.7935	2.5188	2.7935	1.7418		3.7627	4.5197	4.7712	4.6554	4.4524	4.7618	2.5445	3.0590	2.4835
H14	2.7952	2.1830	4.2269	2.9512	1.0840	4.8880	3.8474	3.0532	2.5445	4.8474	4.6554	2.2410	3.7627		1.7527	1.7529	4.7118	4.9042	5.9422	4.7118	3.5772	4.3862
H15	2.7506	2.1576	3.8777	3.6090	1.0832	3.9664	4.3196	2.4707	3.0590	4.6561	4.4524	3.3774	4.5197	1.7527		1.7630	3.5772	3.8594	5.0375	4.9042	3.8594	5.1509
H16	3.4359	2.1672	4.5679	4.1295	1.0863	4.9298	5.2487	2.4696	2.4835	5.4584	4.7618	3.6372	4.7712	1.7529	1.7630		4.3862	5.1509	5.9253	5.9422	5.0375	5.9253
H17	2.7952	2.9512	2.1830	4.2269	3.8474	1.0840	4.8880	2.2410	3.7627	3.0532	2.5445	4.8474	4.6554	4.7118	3.5772	4.3862		1.7527	1.7529	4.7118	4.9042	5.9422
H18	2.7506	3.6090	2.1576	3.8777	4.3196	1.0832	3.9664	3.3774	4.5197	2.4707	3.0590	4.6561	4.4524	4.9042	3.8594	5.1509	1.7527		1.7630	3.5772	3.8594	5.0375
H19	3.4359	4.1295	2.1672	4.5679	5.2487	1.0863	4.9298	3.6372	4.7712	2.4696	2.4835	5.4585	4.7618	5.9422	5.0375	5.9253	1.7529	1.7630		4.3862	5.1509	5.9253
H20	2.7952	4.2269	2.9512	2.1830	4.8880	3.8474	1.0840	4.8474	4.6554	2.2410	3.7627	3.0532	2.5445	4.7118	4.9042	5.9422	4.7118	3.5772	4.3862		1.7527	1.7529
H21	2.7506	3.8777	3.6090	2.1576	3.9664	4.3196	1.0832	4.6561	4.4524	3.3774	4.5197	2.4707	3.0590	3.5772	3.8594	5.0375	4.9042	3.8594	5.1509	1.7527		1.7630
H22	3.4359	4.5679	4.1295	2.1672	4.9298	5.2487	1.0863	5.4585	4.7618	3.6372	4.7712	2.4696	2.4835	4.3862	5.1509	5.9253	5.9422	5.0375	5.9253	1.7529	1.7630

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.766	N1	C2	H8	108.315
N1	C2	H9	110.898	N1	C3	C6	112.766
N1	C3	H10	108.315	N1	C3	H11	110.898
N1	C4	C7	112.766	N1	C4	H12	108.315
N1	C4	H13	110.898	C2	N1	C3	114.115
C2	N1	C4	114.115	C2	C5	H14	111.910
C2	C5	H15	109.924	C2	C5	H16	110.500
C3	N1	C4	114.115	C3	C6	H17	111.910
C3	C6	H18	109.924	C3	C6	H19	110.500
C4	C7	H20	111.910	C4	C7	H21	109.924
C4	C7	H22	110.500	C5	C2	H8	108.357
C5	C2	H9	109.877	C6	C3	H10	108.357
C6	C3	H11	109.877	C7	C4	H12	108.357
C7	C4	H13	109.877	H8	C2	H9	106.379
H10	C3	H11	106.379	H12	C4	H13	106.379
H14	C5	H15	107.946	H14	C5	H16	107.744
H15	C5	H16	108.715	H17	C6	H18	107.946
H17	C6	H19	107.744	H18	C6	H19	108.715
H20	C7	H21	107.946	H20	C7	H22	107.744
H21	C7	H22	108.715

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.370
2	C	-0.172
3	C	-0.172
4	C	-0.172
5	C	-0.550
6	C	-0.550
7	C	-0.550
8	H	0.168
9	H	0.153
10	H	0.168
11	H	0.153
12	H	0.168
13	H	0.153
14	H	0.169
15	H	0.189
16	H	0.165
17	H	0.169
18	H	0.189
19	H	0.165
20	H	0.169
21	H	0.189
22	H	0.165

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	0.936	0.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.603	0.000	0.000
y	0.000	-46.603	0.000
z	0.000	0.000	-48.748

Traceless
	x	y	z
x	1.073	0.000	0.000
y	0.000	1.073	0.000
z	0.000	0.000	-2.145

Polar
3z²-r²	-4.290
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	10.496	0.000	0.000
y	0.000	10.496	0.000
z	0.000	0.000	8.902

<r²> (average value of r²) Å²

<r²>	288.576
(<r²>)^1/2	16.988

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)