CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-292.339018
Energy at 298.15K	-292.355873
HF Energy	-292.339018
Nuclear repulsion energy	333.318752

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3024	3015	59.64
2	A	3012	3003	6.03
3	A	2995	2986	0.02
4	A	2959	2951	10.84
5	A	2831	2823	232.49
6	A	1479	1475	8.36
7	A	1457	1453	3.04
8	A	1453	1448	0.76
9	A	1374	1370	15.06
10	A	1373	1369	1.51
11	A	1285	1281	4.39
12	A	1135	1132	8.63
13	A	1056	1053	2.80
14	A	978	975	4.27
15	A	793	790	0.02
16	A	711	709	12.83
17	A	424	423	2.93
18	A	284	283	1.27
19	A	185	185	0.49
20	A	90	90	0.03
21	E	3025	3016	39.22
21	E	3025	3016	39.22
22	E	3015	3006	54.67
22	E	3015	3006	54.67
23	E	2992	2983	11.13
23	E	2992	2983	11.12
24	E	2959	2950	35.66
24	E	2959	2950	35.66
25	E	2818	2810	25.89
25	E	2818	2810	25.89
26	E	1475	1471	3.79
26	E	1475	1471	3.79
27	E	1465	1461	1.69
27	E	1465	1461	1.69
28	E	1452	1448	1.85
28	E	1452	1448	1.85
29	E	1375	1371	11.13
29	E	1375	1371	11.13
30	E	1360	1356	6.30
30	E	1360	1356	6.30
31	E	1285	1282	19.51
31	E	1285	1282	19.51
32	E	1190	1187	18.02
32	E	1190	1187	18.02
33	E	1067	1064	3.78
33	E	1067	1064	3.77
34	E	1029	1026	40.88
34	E	1029	1026	40.88
35	E	892	890	1.73
35	E	892	890	1.73
36	E	782	780	4.14
36	E	782	780	4.14
37	E	461	460	1.78
37	E	461	460	1.78
38	E	299	298	0.34
38	E	299	298	0.34
39	E	204	203	0.04
39	E	204	203	0.04
40	E	82	81	0.20
40	E	82	81	0.20

Unscaled Zero Point Vibrational Energy (zpe) 43676.4 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 43545.4 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/cc-pVTZ

A	B	C
0.07543	0.07543	0.04321

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.016
C2	-0.335	1.376	0.444
C3	-1.025	-0.978	0.444
C4	1.359	-0.398	0.444
C5	0.307	2.461	-0.436
C6	-2.285	-0.965	-0.436
C7	1.978	-1.496	-0.436
H8	-1.424	1.488	0.388
H9	-0.061	1.541	1.507
H10	-0.577	-1.977	0.388
H11	-1.304	-0.823	1.507
H12	2.000	0.489	0.388
H13	1.365	-0.718	1.507
H14	1.402	2.427	-0.405
H15	-0.005	2.340	-1.480
H16	0.000	3.458	-0.092
H17	-2.803	0.001	-0.405
H18	-2.024	-1.174	-1.480
H19	-2.994	-1.729	-0.092
H20	1.400	-2.428	-0.405
H21	2.029	-1.166	-1.480
H22	2.994	-1.729	-0.092

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		1.4797	1.4797	1.4797	2.5209	2.5209	2.5209	2.0927	2.1454	2.0927	2.1454	2.0927	2.1454	2.8341	2.7775	3.4593	2.8341	2.7775	3.4593	2.8341	2.7775	3.4593
C2	1.4797		2.4534	2.4534	1.5370	3.1713	3.7914	1.0958	1.1107	3.3623	2.6285	2.4989	2.8992	2.2003	2.1771	2.1752	2.9497	3.6139	4.1234	4.2664	3.9690	4.5841
C3	1.4797	2.4534		2.4534	3.7914	1.5370	3.1713	2.4989	2.8992	1.0958	1.1107	3.3623	2.6285	4.2664	3.9690	4.5841	2.2003	2.1771	2.1752	2.9497	3.6139	4.1234
C4	1.4797	2.4534	2.4534		3.1713	3.7914	1.5370	3.3623	2.6285	2.4989	2.8992	1.0958	1.1107	2.9497	3.6139	4.1234	4.2664	3.9690	4.5841	2.2003	2.1771	2.1752
C5	2.5209	1.5370	3.7914	3.1713		4.2956	4.2956	2.1496	2.1817	4.5995	4.1423	2.7273	3.8730	1.0967	1.0963	1.0980	3.9649	4.4427	5.3452	5.0098	4.1488	4.9896
C6	2.5209	3.1713	1.5370	3.7914	4.2956		4.2956	2.7273	3.8730	2.1496	2.1817	4.5995	4.1423	5.0098	4.1488	4.9896	1.0967	1.0963	1.0980	3.9649	4.4427	5.3452
C7	2.5209	3.7914	3.1713	1.5370	4.2956	4.2956		4.5995	4.1423	2.7273	3.8730	2.1496	2.1817	3.9649	4.4427	5.3452	5.0098	4.1488	4.9896	1.0967	1.0963	1.0980
H8	2.0927	1.0958	2.4989	3.3623	2.1496	2.7273	4.5995		1.7639	3.5668	2.5707	3.5668	3.7272	3.0816	2.4964	2.4773	2.1775	3.3075	3.6121	4.8925	4.7388	5.4861
H9	2.1454	1.1107	2.8992	2.6285	2.1817	3.8730	4.1423	1.7639		3.7272	2.6709	2.5707	2.6709	2.5658	3.0934	2.4975	3.6801	4.4890	4.6749	4.6414	4.5412	4.7525
H10	2.0927	3.3623	1.0958	2.4989	4.5995	2.1496	2.7273	3.5668	3.7272		1.7639	3.5668	2.5707	4.8925	4.7388	5.4861	3.0816	2.4964	2.4773	2.1775	3.3075	3.6121
H11	2.1454	2.6285	1.1107	2.8992	4.1423	2.1817	3.8730	2.5707	2.6709	1.7639		3.7272	2.6709	4.6414	4.5412	4.7525	2.5658	3.0934	2.4975	3.6801	4.4890	4.6749
H12	2.0927	2.4989	3.3623	1.0958	2.7273	4.5995	2.1496	3.5668	2.5707	3.5668	3.7272		1.7639	2.1775	3.3075	3.6121	4.8925	4.7388	5.4861	3.0816	2.4964	2.4773
H13	2.1454	2.8992	2.6285	1.1107	3.8730	4.1423	2.1817	3.7272	2.6709	2.5707	2.6709	1.7639		3.6801	4.4890	4.6749	4.6414	4.5412	4.7525	2.5658	3.0934	2.4975
H14	2.8341	2.2003	4.2664	2.9497	1.0967	5.0098	3.9649	3.0816	2.5658	4.8925	4.6414	2.1775	3.6801		1.7731	1.7685	4.8544	5.0856	6.0578	4.8544	3.8022	4.4608
H15	2.7775	2.1771	3.9690	3.6139	1.0963	4.1488	4.4427	2.4964	3.0934	4.7388	4.5412	3.3075	4.4890	1.7731		1.7820	3.8022	4.0532	5.2366	5.0856	4.0532	5.2418
H16	3.4593	2.1752	4.5841	4.1234	1.0980	4.9896	5.3452	2.4773	2.4975	5.4861	4.7525	3.6121	4.6749	1.7685	1.7820		4.4608	5.2418	5.9888	6.0578	5.2366	5.9888
H17	2.8341	2.9497	2.2003	4.2664	3.9649	1.0967	5.0098	2.1775	3.6801	3.0816	2.5658	4.8925	4.6414	4.8544	3.8022	4.4608		1.7731	1.7685	4.8544	5.0856	6.0578
H18	2.7775	3.6139	2.1771	3.9690	4.4427	1.0963	4.1488	3.3075	4.4890	2.4964	3.0934	4.7388	4.5412	5.0856	4.0532	5.2418	1.7731		1.7820	3.8022	4.0532	5.2366
H19	3.4593	4.1234	2.1752	4.5841	5.3452	1.0980	4.9896	3.6121	4.6749	2.4773	2.4975	5.4861	4.7525	6.0578	5.2366	5.9888	1.7685	1.7820		4.4608	5.2418	5.9888
H20	2.8341	4.2664	2.9497	2.2003	5.0098	3.9649	1.0967	4.8925	4.6414	2.1775	3.6801	3.0816	2.5658	4.8544	5.0856	6.0578	4.8544	3.8022	4.4608		1.7731	1.7685
H21	2.7775	3.9690	3.6139	2.1771	4.1488	4.4427	1.0963	4.7388	4.5412	3.3075	4.4890	2.4964	3.0934	3.8022	4.0532	5.2366	5.0856	4.0532	5.2418	1.7731		1.7820
H22	3.4593	4.5841	4.1234	2.1752	4.9896	5.3452	1.0980	5.4861	4.7525	3.6121	4.6749	2.4773	2.4975	4.4608	5.2418	5.9888	6.0578	5.2366	5.9888	1.7685	1.7820

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.356	N1	C2	H8	107.762
N1	C2	H9	111.033	N1	C3	C6	113.356
N1	C3	H10	107.762	N1	C3	H11	111.033
N1	C4	C7	113.356	N1	C4	H12	107.762
N1	C4	H13	111.033	C2	N1	C3	112.000
C2	N1	C4	112.000	C2	C5	H14	112.244
C2	C5	H15	110.415	C2	C5	H16	110.165
C3	N1	C4	112.000	C3	C6	H17	112.244
C3	C6	H18	110.415	C3	C6	H19	110.165
C4	C7	H20	112.244	C4	C7	H21	110.415
C4	C7	H22	110.165	C5	C2	H8	108.301
C5	C2	H9	109.926	C6	C3	H10	108.301
C6	C3	H11	109.926	C7	C4	H12	108.301
C7	C4	H13	109.926	H8	C2	H9	106.145
H10	C3	H11	106.145	H12	C4	H13	106.145
H14	C5	H15	107.906	H14	C5	H16	107.383
H15	C5	H16	108.600	H17	C6	H18	107.906
H17	C6	H19	107.383	H18	C6	H19	108.600
H20	C7	H21	107.906	H20	C7	H22	107.383
H21	C7	H22	108.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.179
2	C	-0.032
3	C	-0.032
4	C	-0.032
5	C	-0.273
6	C	-0.273
7	C	-0.273
8	H	0.077
9	H	0.040
10	H	0.077
11	H	0.040
12	H	0.077
13	H	0.040
14	H	0.083
15	H	0.086
16	H	0.080
17	H	0.083
18	H	0.086
19	H	0.080
20	H	0.083
21	H	0.086
22	H	0.080

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	0.473	0.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.645	0.000	0.000
y	0.000	-47.645	0.000
z	0.000	0.000	-50.141

Traceless
	x	y	z
x	1.248	0.000	0.000
y	0.000	1.248	0.000
z	0.000	0.000	-2.496

Polar
3z²-r²	-4.992
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	13.958	0.000	0.000
y	0.000	13.958	-0.000
z	0.000	-0.000	11.938

<r²> (average value of r²) Å²

<r²>	294.153
(<r²>)^1/2	17.151

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)