CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-292.322526
Energy at 298.15K	-292.339631
HF Energy	-292.322526
Nuclear repulsion energy	336.080468

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3028	45.80
2	A	3125	3015	0.13
3	A	3089	2981	0.20
4	A	3045	2938	10.12
5	A	2927	2824	212.20
6	A	1487	1435	11.36
7	A	1459	1408	1.86
8	A	1454	1404	2.26
9	A	1409	1360	13.94
10	A	1378	1329	0.59
11	A	1307	1261	4.18
12	A	1157	1116	12.02
13	A	1080	1042	0.88
14	A	1044	1007	9.95
15	A	811	782	0.00
16	A	759	732	11.81
17	A	436	421	3.24
18	A	297	287	1.06
19	A	192	185	0.44
20	A	94	91	0.02
21	E	3137	3027	15.09
21	E	3137	3027	15.09
22	E	3127	3018	57.80
22	E	3127	3018	57.80
23	E	3089	2981	19.78
23	E	3089	2981	19.78
24	E	3045	2938	29.89
24	E	3045	2938	29.89
25	E	2915	2813	20.43
25	E	2915	2813	20.43
26	E	1480	1428	3.88
26	E	1480	1428	3.88
27	E	1470	1418	2.30
27	E	1470	1418	2.30
28	E	1455	1404	1.72
28	E	1455	1404	1.72
29	E	1403	1354	26.21
29	E	1403	1354	26.21
30	E	1373	1325	2.62
30	E	1373	1325	2.62
31	E	1315	1269	28.95
31	E	1315	1269	28.95
32	E	1235	1192	23.91
32	E	1235	1192	23.91
33	E	1104	1065	20.31
33	E	1104	1065	20.32
34	E	1090	1052	6.03
34	E	1090	1052	6.04
35	E	936	904	0.94
35	E	936	904	0.94
36	E	797	770	3.68
36	E	797	770	3.68
37	E	475	458	2.23
37	E	475	458	2.23
38	E	308	298	0.33
38	E	308	298	0.33
39	E	214	206	0.06
39	E	214	206	0.06
40	E	88	85	0.18
40	E	88	85	0.18

Unscaled Zero Point Vibrational Energy (zpe) 44898.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43327.0 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 B3PW91/cc-pVDZ

A	B	C
0.07702	0.07702	0.04417

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.012
C2	-0.331	1.357	0.439
C3	-1.010	-0.965	0.439
C4	1.341	-0.392	0.439
C5	0.308	2.433	-0.431
C6	-2.261	-0.949	-0.431
C7	1.953	-1.483	-0.431
H8	-1.424	1.472	0.383
H9	-0.064	1.521	1.509
H10	-0.562	-1.969	0.383
H11	-1.286	-0.816	1.509
H12	1.987	0.498	0.383
H13	1.350	-0.705	1.509
H14	1.408	2.400	-0.394
H15	0.005	2.307	-1.481
H16	0.000	3.435	-0.094
H17	-2.783	0.020	-0.394
H18	-2.000	-1.150	-1.481
H19	-2.975	-1.718	-0.094
H20	1.374	-2.420	-0.394
H21	1.996	-1.158	-1.481
H22	2.975	-1.718	-0.094

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		1.4609	1.4609	1.4609	2.4917	2.4917	2.4917	2.0812	2.1355	2.0812	2.1355	2.0812	2.1355	2.8126	2.7484	3.4369	2.8126	2.7484	3.4369	2.8126	2.7484	3.4369
C2	1.4609		2.4199	2.4199	1.5233	3.1310	3.7469	1.1009	1.1151	3.3352	2.6040	2.4724	2.8677	2.1924	2.1685	2.1704	2.9151	3.5723	4.0905	4.2273	3.9276	4.5461
C3	1.4609	2.4199		2.4199	3.7469	1.5233	3.1310	2.4724	2.8677	1.1009	1.1151	3.3352	2.6040	4.2273	3.9276	4.5461	2.1924	2.1685	2.1704	2.9151	3.5723	4.0905
C4	1.4609	2.4199	2.4199		3.1310	3.7469	1.5233	3.3352	2.6040	2.4724	2.8677	1.1009	1.1151	2.9151	3.5723	4.0905	4.2273	3.9276	4.5461	2.1924	2.1685	2.1704
C5	2.4917	1.5233	3.7469	3.1310		4.2472	4.2472	2.1414	2.1753	4.5602	4.1057	2.6877	3.8334	1.1015	1.1008	1.1017	3.9216	4.3893	5.3026	4.9685	4.1040	4.9448
C6	2.4917	3.1310	1.5233	3.7469	4.2472		4.2472	2.6877	3.8334	2.1414	2.1753	4.5602	4.1057	4.9685	4.1040	4.9448	1.1015	1.1008	1.1017	3.9216	4.3893	5.3026
C7	2.4917	3.7469	3.1310	1.5233	4.2472	4.2472		4.5603	4.1057	2.6877	3.8334	2.1414	2.1753	3.9216	4.3893	5.3026	4.9685	4.1040	4.9448	1.1015	1.1008	1.1017
H8	2.0812	1.1009	2.4724	3.3352	2.1414	2.6877	4.5603		1.7669	3.5472	2.5538	3.5472	3.7016	3.0806	2.4928	2.4720	2.1350	3.2677	3.5782	4.8560	4.6994	5.4545
H9	2.1355	1.1151	2.8677	2.6040	2.1753	3.8334	4.1057	1.7669		3.7016	2.6375	2.5538	2.6375	2.5619	3.0929	2.4972	3.6431	4.4529	4.6406	4.6072	4.5126	4.7218
H10	2.0812	3.3352	1.1009	2.4724	4.5602	2.1414	2.6877	3.5472	3.7016		1.7669	3.5472	2.5538	4.8560	4.6994	5.4545	3.0806	2.4928	2.4720	2.1350	3.2677	3.5782
H11	2.1355	2.6040	1.1151	2.8677	4.1057	2.1753	3.8334	2.5538	2.6375	1.7669		3.7016	2.6375	4.6072	4.5126	4.7218	2.5619	3.0929	2.4972	3.6431	4.4529	4.6406
H12	2.0812	2.4724	3.3352	1.1009	2.6877	4.5602	2.1414	3.5472	2.5538	3.5472	3.7016		1.7669	2.1350	3.2677	3.5782	4.8560	4.6994	5.4545	3.0806	2.4928	2.4720
H13	2.1355	2.8677	2.6040	1.1151	3.8334	4.1057	2.1753	3.7016	2.6375	2.5538	2.6375	1.7669		3.6431	4.4529	4.6406	4.6072	4.5126	4.7218	2.5619	3.0929	2.4972
H14	2.8126	2.1924	4.2273	2.9151	1.1015	4.9685	3.9216	3.0806	2.5619	4.8560	4.6072	2.1350	3.6431		1.7780	1.7735	4.8204	5.0403	6.0219	4.8204	3.7664	4.4161
H15	2.7484	2.1685	3.9276	3.5723	1.1008	4.1040	4.3893	2.4928	3.0929	4.6994	4.5126	3.2677	4.4529	1.7780		1.7883	3.7664	3.9963	5.1965	5.0403	3.9963	5.1912
H16	3.4369	2.1704	4.5461	4.0905	1.1017	4.9448	5.3026	2.4720	2.4972	5.4545	4.7218	3.5782	4.6406	1.7735	1.7883		4.4161	5.1912	5.9500	6.0219	5.1965	5.9500
H17	2.8126	2.9151	2.1924	4.2273	3.9216	1.1015	4.9685	2.1350	3.6431	3.0806	2.5619	4.8560	4.6072	4.8204	3.7664	4.4161		1.7780	1.7735	4.8204	5.0403	6.0219
H18	2.7484	3.5723	2.1685	3.9276	4.3893	1.1008	4.1040	3.2677	4.4529	2.4928	3.0929	4.6994	4.5126	5.0403	3.9963	5.1912	1.7780		1.7883	3.7664	3.9963	5.1965
H19	3.4369	4.0905	2.1704	4.5461	5.3026	1.1017	4.9448	3.5782	4.6406	2.4720	2.4972	5.4545	4.7218	6.0219	5.1965	5.9500	1.7735	1.7883		4.4161	5.1912	5.9500
H20	2.8126	4.2273	2.9151	2.1924	4.9685	3.9216	1.1015	4.8560	4.6072	2.1350	3.6431	3.0806	2.5619	4.8204	5.0403	6.0219	4.8204	3.7664	4.4161		1.7780	1.7735
H21	2.7484	3.9276	3.5723	2.1685	4.1040	4.3893	1.1008	4.6994	4.5126	3.2677	4.4529	2.4928	3.0929	3.7664	3.9963	5.1965	5.0403	3.9963	5.1912	1.7780		1.7883
H22	3.4369	4.5461	4.0905	2.1704	4.9448	5.3026	1.1017	5.4545	4.7218	3.5782	4.6406	2.4720	2.4972	4.4161	5.1912	5.9500	6.0219	5.1965	5.9500	1.7735	1.7883

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.209	N1	C2	H8	107.840
N1	C2	H9	111.282	N1	C3	C6	113.209
N1	C3	H10	107.840	N1	C3	H11	111.282
N1	C4	C7	113.209	N1	C4	H12	107.840
N1	C4	H13	111.282	C2	N1	C3	111.832
C2	N1	C4	111.832	C2	C5	H14	112.292
C2	C5	H15	110.419	C2	C5	H16	110.515
C3	N1	C4	111.832	C3	C6	H17	112.292
C3	C6	H18	110.418	C3	C6	H19	110.515
C4	C7	H20	112.292	C4	C7	H21	110.419
C4	C7	H22	110.515	C5	C2	H8	108.302
C5	C2	H9	110.106	C6	C3	H10	108.302
C6	C3	H11	110.106	C7	C4	H12	108.302
C7	C4	H13	110.106	H8	C2	H9	105.756
H10	C3	H11	105.756	H12	C4	H13	105.756
H14	C5	H15	107.675	H14	C5	H16	107.219
H15	C5	H16	108.576	H17	C6	H18	107.675
H17	C6	H19	107.219	H18	C6	H19	108.576
H20	C7	H21	107.675	H20	C7	H22	107.219
H21	C7	H22	108.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.302
2	C	0.003
3	C	0.003
4	C	0.003
5	C	-0.068
6	C	-0.068
7	C	-0.068
8	H	0.032
9	H	0.011
10	H	0.032
11	H	0.011
12	H	0.032
13	H	0.011
14	H	0.040
15	H	0.047
16	H	0.036
17	H	0.040
18	H	0.047
19	H	0.036
20	H	0.040
21	H	0.047
22	H	0.036

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	0.442	0.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.084	0.000	0.000
y	0.000	-46.084	0.000
z	0.000	0.000	-48.540

Traceless
	x	y	z
x	1.228	0.000	0.000
y	0.000	1.228	0.000
z	0.000	0.000	-2.456

Polar
3z²-r²	-4.913
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	12.239	0.000	0.000
y	0.000	12.239	0.000
z	0.000	0.000	10.403

<r²> (average value of r²) Å²

<r²>	287.964
(<r²>)^1/2	16.970

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)