CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-292.223061
Energy at 298.15K	-292.239927
HF Energy	-292.223061
Nuclear repulsion energy	332.268295

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3030	3035	59.56
2	A	3016	3021	1.13
3	A	2993	2998	0.03
4	A	2953	2958	11.20
5	A	2823	2828	230.74
6	A	1450	1452	6.70
7	A	1421	1424	2.03
8	A	1417	1420	1.97
9	A	1364	1366	15.03
10	A	1348	1351	0.10
11	A	1272	1274	3.45
12	A	1121	1123	8.12
13	A	1046	1048	2.02
14	A	991	993	5.84
15	A	790	791	0.12
16	A	718	719	13.18
17	A	427	428	3.24
18	A	288	288	1.12
19	A	189	190	0.25
20	A	91	91	0.04
21	E	3030	3035	25.66
21	E	3030	3035	25.66
22	E	3020	3025	67.44
22	E	3020	3025	67.44
23	E	2991	2996	15.72
23	E	2991	2996	15.71
24	E	2953	2957	33.49
24	E	2953	2957	33.49
25	E	2809	2813	25.22
25	E	2809	2813	25.21
26	E	1443	1445	1.64
26	E	1443	1445	1.64
27	E	1431	1433	1.45
27	E	1431	1433	1.45
28	E	1417	1419	1.09
28	E	1417	1419	1.09
29	E	1360	1363	17.13
29	E	1360	1363	17.12
30	E	1341	1344	4.97
30	E	1341	1344	4.97
31	E	1272	1274	27.41
31	E	1272	1274	27.41
32	E	1185	1186	21.79
32	E	1185	1186	21.79
33	E	1058	1059	4.97
33	E	1058	1059	4.97
34	E	1041	1043	33.00
34	E	1041	1043	33.01
35	E	899	900	1.92
35	E	899	900	1.92
36	E	780	781	3.94
36	E	780	781	3.94
37	E	461	462	1.88
37	E	461	462	1.88
38	E	301	302	0.31
38	E	301	302	0.31
39	E	209	209	0.06
39	E	209	209	0.06
40	E	84	84	0.17
40	E	84	84	0.17

Unscaled Zero Point Vibrational Energy (zpe) 43456.4 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 43526.0 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-pVDZ

A	B	C
0.07517	0.07517	0.04315

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.014
C2	-0.331	1.378	0.447
C3	-1.028	-0.975	0.447
C4	1.358	-0.403	0.447
C5	0.313	2.461	-0.439
C6	-2.288	-0.959	-0.439
C7	1.974	-1.501	-0.439
H8	-1.431	1.494	0.395
H9	-0.053	1.545	1.523
H10	-0.578	-1.986	0.395
H11	-1.312	-0.819	1.523
H12	2.009	0.492	0.395
H13	1.365	-0.727	1.523
H14	1.421	2.431	-0.401
H15	0.008	2.328	-1.496
H16	0.000	3.471	-0.103
H17	-2.816	0.016	-0.401
H18	-2.020	-1.158	-1.496
H19	-3.006	-1.736	-0.103
H20	1.394	-2.446	-0.401
H21	2.013	-1.171	-1.496
H22	3.006	-1.736	-0.103

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		1.4815	1.4815	1.4815	2.5214	2.5214	2.5214	2.1032	2.1603	2.1032	2.1603	2.1032	2.1603	2.8462	2.7754	3.4730	2.8462	2.7754	3.4730	2.8462	2.7754	3.4730
C2	1.4815		2.4539	2.4539	1.5401	3.1742	3.7930	1.1078	1.1233	3.3732	2.6351	2.5019	2.9085	2.2131	2.1899	2.1896	2.9583	3.6138	4.1416	4.2799	3.9702	4.5964
C3	1.4815	2.4539		2.4539	3.7930	1.5401	3.1742	2.5019	2.9085	1.1078	1.1233	3.3732	2.6351	4.2799	3.9702	4.5964	2.2131	2.1899	2.1896	2.9583	3.6138	4.1416
C4	1.4815	2.4539	2.4539		3.1742	3.7930	1.5401	3.3732	2.6351	2.5019	2.9085	1.1078	1.1233	2.9583	3.6138	4.1416	4.2799	3.9702	4.5964	2.2131	2.1899	2.1896
C5	2.5214	1.5401	3.7930	3.1742		4.2962	4.2962	2.1614	2.1953	4.6110	4.1523	2.7283	3.8875	1.1093	1.1087	1.1098	3.9710	4.4333	5.3607	5.0247	4.1465	4.9972
C6	2.5214	3.1742	1.5401	3.7930	4.2962		4.2962	2.7283	3.8875	2.1614	2.1953	4.6110	4.1523	5.0247	4.1465	4.9972	1.1093	1.1087	1.1098	3.9710	4.4333	5.3607
C7	2.5214	3.7930	3.1742	1.5401	4.2962	4.2962		4.6110	4.1523	2.7283	3.8875	2.1614	2.1953	3.9710	4.4333	5.3607	5.0247	4.1465	4.9972	1.1093	1.1087	1.1098
H8	2.1032	1.1078	2.5019	3.3732	2.1614	2.7283	4.6110		1.7816	3.5827	2.5756	3.5827	3.7442	3.1060	2.5183	2.4911	2.1761	3.3092	3.6270	4.9131	4.7468	5.5101
H9	2.1603	1.1233	2.9085	2.6351	2.1953	3.8875	4.1523	1.7816		3.7442	2.6782	2.5756	2.6782	2.5807	3.1196	2.5208	3.6978	4.5044	4.7039	4.6616	4.5563	4.7714
H10	2.1032	3.3732	1.1078	2.5019	4.6110	2.1614	2.7283	3.5827	3.7442		1.7816	3.5827	2.5756	4.9131	4.7468	5.5101	3.1060	2.5183	2.4911	2.1761	3.3092	3.6270
H11	2.1603	2.6351	1.1233	2.9085	4.1523	2.1953	3.8875	2.5756	2.6782	1.7816		3.7442	2.6782	4.6616	4.5563	4.7714	2.5807	3.1196	2.5208	3.6978	4.5044	4.7039
H12	2.1032	2.5019	3.3732	1.1078	2.7283	4.6110	2.1614	3.5827	2.5756	3.5827	3.7442		1.7816	2.1761	3.3092	3.6270	4.9131	4.7468	5.5101	3.1060	2.5183	2.4911
H13	2.1603	2.9085	2.6351	1.1233	3.8875	4.1523	2.1953	3.7442	2.6782	2.5756	2.6782	1.7816		3.6978	4.5044	4.7039	4.6616	4.5563	4.7714	2.5807	3.1196	2.5208
H14	2.8462	2.2131	4.2799	2.9583	1.1093	5.0247	3.9710	3.1060	2.5807	4.9131	4.6616	2.1761	3.6978		1.7911	1.7865	4.8770	5.0910	6.0867	4.8770	3.8104	4.4674
H15	2.7754	2.1899	3.9702	3.6138	1.1087	4.1465	4.4333	2.5183	3.1196	4.7468	4.5563	3.3092	4.5044	1.7911		1.8020	3.8104	4.0328	5.2477	5.0910	4.0328	5.2389
H16	3.4730	2.1896	4.5964	4.1416	1.1098	4.9972	5.3607	2.4911	2.5208	5.5101	4.7714	3.6270	4.7039	1.7865	1.8020		4.4674	5.2389	6.0120	6.0867	5.2477	6.0120
H17	2.8462	2.9583	2.2131	4.2799	3.9710	1.1093	5.0247	2.1761	3.6978	3.1060	2.5807	4.9131	4.6616	4.8770	3.8104	4.4674		1.7911	1.7865	4.8770	5.0910	6.0867
H18	2.7754	3.6138	2.1899	3.9702	4.4333	1.1087	4.1465	3.3092	4.5044	2.5183	3.1196	4.7468	4.5563	5.0910	4.0328	5.2389	1.7911		1.8020	3.8104	4.0328	5.2477
H19	3.4730	4.1416	2.1896	4.5964	5.3607	1.1098	4.9972	3.6270	4.7039	2.4911	2.5208	5.5101	4.7714	6.0867	5.2477	6.0120	1.7865	1.8020		4.4674	5.2389	6.0120
H20	2.8462	4.2799	2.9583	2.2131	5.0247	3.9710	1.1093	4.9131	4.6616	2.1761	3.6978	3.1060	2.5807	4.8770	5.0910	6.0867	4.8770	3.8104	4.4674		1.7911	1.7865
H21	2.7754	3.9702	3.6138	2.1899	4.1465	4.4333	1.1087	4.7468	4.5563	3.3092	4.5044	2.5183	3.1196	3.8104	4.0328	5.2477	5.0910	4.0328	5.2389	1.7911		1.8020
H22	3.4730	4.5964	4.1416	2.1896	4.9972	5.3607	1.1098	5.5101	4.7714	3.6270	4.7039	2.4911	2.5208	4.4674	5.2389	6.0120	6.0867	5.2477	6.0120	1.7865	1.8020

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.109	N1	C2	H8	107.760
N1	C2	H9	111.323	N1	C3	C6	113.109
N1	C3	H10	107.760	N1	C3	H11	111.323
N1	C4	C7	113.109	N1	C4	H12	107.760
N1	C4	H13	111.323	C2	N1	C3	111.828
C2	N1	C4	111.828	C2	C5	H14	112.282
C2	C5	H15	110.469	C2	C5	H16	110.380
C3	N1	C4	111.828	C3	C6	H17	112.282
C3	C6	H18	110.469	C3	C6	H19	110.380
C4	C7	H20	112.282	C4	C7	H21	110.469
C4	C7	H22	110.380	C5	C2	H8	108.314
C5	C2	H9	110.038	C6	C3	H10	108.314
C6	C3	H11	110.038	C7	C4	H12	108.314
C7	C4	H13	110.038	H8	C2	H9	105.974
H10	C3	H11	105.974	H12	C4	H13	105.974
H14	C5	H15	107.711	H14	C5	H16	107.231
H15	C5	H16	108.627	H17	C6	H18	107.711
H17	C6	H19	107.231	H18	C6	H19	108.627
H20	C7	H21	107.711	H20	C7	H22	107.231
H21	C7	H22	108.627

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.229
2	C	0.076
3	C	0.076
4	C	0.076
5	C	0.024
6	C	0.024
7	C	0.024
8	H	-0.009
9	H	-0.029
10	H	-0.009
11	H	-0.029
12	H	-0.009
13	H	-0.029
14	H	0.007
15	H	0.009
16	H	-0.002
17	H	0.007
18	H	0.009
19	H	-0.002
20	H	0.007
21	H	0.009
22	H	-0.002

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	0.387	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.075	0.000	0.000
y	0.000	-47.075	0.000
z	0.000	0.000	-49.499

Traceless
	x	y	z
x	1.212	0.000	0.000
y	0.000	1.212	0.000
z	0.000	0.000	-2.424

Polar
3z²-r²	-4.848
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	12.975	0.000	0.000
y	0.000	12.974	0.000
z	0.000	0.000	10.890

<r²> (average value of r²) Å²

<r²>	294.707
(<r²>)^1/2	17.167

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: BLYP/cc-pVDZ

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)