CCCBDB calculation results Page

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-288.767287
Energy at 298.15K	-288.784738
HF Energy	-288.767287
Nuclear repulsion energy	336.001943

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2970	51.39
2	A	3261	2953	3.54
3	A	3256	2948	4.27
4	A	3203	2901	4.02
5	A	3133	2838	169.55
6	A	1689	1530	7.83
7	A	1667	1509	0.09
8	A	1663	1506	2.12
9	A	1572	1424	6.18
10	A	1553	1406	12.22
11	A	1452	1315	2.04
12	A	1278	1158	10.97
13	A	1200	1087	5.92
14	A	1050	951	0.23
15	A	887	803	1.08
16	A	770	698	11.48
17	A	451	408	7.38
18	A	311	282	1.90
19	A	192	174	1.57
20	A	77	70	0.00
21	E	3285	2975	59.91
21	E	3285	2975	59.91
22	E	3268	2959	36.54
22	E	3268	2959	36.54
23	E	3246	2939	20.27
23	E	3246	2939	20.27
24	E	3203	2901	33.96
24	E	3203	2901	33.96
25	E	3126	2831	9.24
25	E	3126	2831	9.24
26	E	1684	1525	5.51
26	E	1684	1525	5.51
27	E	1676	1518	0.07
27	E	1676	1518	0.07
28	E	1662	1505	4.27
28	E	1662	1505	4.27
29	E	1568	1420	7.25
29	E	1568	1420	7.25
30	E	1536	1391	13.31
30	E	1536	1391	13.31
31	E	1464	1326	22.19
31	E	1464	1326	22.19
32	E	1355	1227	22.08
32	E	1355	1227	22.08
33	E	1210	1095	7.38
33	E	1210	1095	7.38
34	E	1152	1043	35.29
34	E	1152	1043	35.29
35	E	981	888	0.11
35	E	981	888	0.11
36	E	882	799	5.30
36	E	882	799	5.30
37	E	496	449	3.24
37	E	496	449	3.24
38	E	329	298	0.91
38	E	329	298	0.91
39	E	227	205	0.02
39	E	227	205	0.02
40	E	79	72	0.29
40	E	79	72	0.29

Unscaled Zero Point Vibrational Energy (zpe) 48397.9 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 43829.2 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/3-21G

A	B	C
0.07662	0.07662	0.04489

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

Geometric Data calculated at HF/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.109
C2	-0.326	1.387	0.485
C3	-1.038	-0.976	0.485
C4	1.365	-0.411	0.485
C5	0.302	2.396	-0.488
C6	-2.226	-0.936	-0.488
C7	1.924	-1.460	-0.488
H8	-1.401	1.502	0.447
H9	-0.018	1.605	1.509
H10	-0.600	-1.964	0.447
H11	-1.381	-0.818	1.509
H12	2.001	0.462	0.447
H13	1.399	-0.787	1.509
H14	1.384	2.353	-0.463
H15	-0.024	2.168	-1.494
H16	0.000	3.407	-0.236
H17	-2.730	0.022	-0.463
H18	-1.866	-1.105	-1.494
H19	-2.951	-1.704	-0.236
H20	1.346	-2.375	-0.463
H21	1.890	-1.063	-1.494
H22	2.951	-1.704	-0.236

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		1.4741	1.4741	1.4741	2.4877	2.4877	2.4877	2.0814	2.1302	2.0814	2.1302	2.0814	2.1302	2.7893	2.6966	3.4245	2.7893	2.6966	3.4245	2.7893	2.6966	3.4245
C2	1.4741		2.4685	2.4685	1.5361	3.1554	3.7573	1.0814	1.0912	3.3628	2.6504	2.5047	2.9586	2.1810	2.1494	2.1693	2.9224	3.5355	4.1184	4.2252	3.8517	4.5620
C3	1.4741	2.4685		2.4685	3.7573	1.5361	3.1554	2.5047	2.9586	1.0814	1.0912	3.3628	2.6504	4.2252	3.8517	4.5620	2.1810	2.1494	2.1693	2.9224	3.5355	4.1184
C4	1.4741	2.4685	2.4685		3.1554	3.7573	1.5361	3.3628	2.6504	2.5047	2.9586	1.0814	1.0912	2.9224	3.5355	4.1184	4.2252	3.8517	4.5620	2.1810	2.1494	2.1693
C5	2.4877	1.5361	3.7573	3.1554		4.1832	4.1832	2.1388	2.1715	4.5498	4.1415	2.7386	3.9146	1.0831	1.0823	1.0849	3.8513	4.2393	5.2396	4.8844	3.9373	4.8874
C6	2.4877	3.1554	1.5361	3.7573	4.1832		4.1832	2.7386	3.9146	2.1388	2.1715	4.5498	4.1415	4.8844	3.9373	4.8874	1.0831	1.0823	1.0849	3.8513	4.2393	5.2396
C7	2.4877	3.7573	3.1554	1.5361	4.1832	4.1832		4.5498	4.1415	2.7386	3.9146	2.1388	2.1715	3.8513	4.2393	5.2396	4.8844	3.9373	4.8874	1.0831	1.0823	1.0849
H8	2.0814	1.0814	2.5047	3.3628	2.1388	2.7386	4.5498		1.7467	3.5572	2.5514	3.5572	3.7691	3.0510	2.4717	2.4616	2.1872	3.2834	3.6252	4.8378	4.6020	5.4477
H9	2.1302	1.0912	2.9586	2.6504	2.1715	3.9146	4.1415	1.7467		3.7691	2.7804	2.5513	2.7804	2.5322	3.0557	2.5082	3.7080	4.4474	4.7532	4.6466	4.4475	4.7754
H10	2.0814	3.3628	1.0814	2.5047	4.5498	2.1388	2.7386	3.5572	3.7691		1.7467	3.5572	2.5514	4.8378	4.6020	5.4477	3.0510	2.4717	2.4616	2.1872	3.2834	3.6252
H11	2.1302	2.6504	1.0912	2.9586	4.1415	2.1715	3.9146	2.5514	2.7804	1.7467		3.7691	2.7804	4.6466	4.4475	4.7754	2.5322	3.0557	2.5082	3.7080	4.4474	4.7532
H12	2.0814	2.5047	3.3628	1.0814	2.7386	4.5498	2.1388	3.5572	2.5513	3.5572	3.7691		1.7467	2.1872	3.2834	3.6252	4.8378	4.6020	5.4477	3.0510	2.4717	2.4616
H13	2.1302	2.9586	2.6504	1.0912	3.9146	4.1415	2.1715	3.7691	2.7804	2.5514	2.7804	1.7467		3.7080	4.4474	4.7532	4.6466	4.4475	4.7754	2.5322	3.0557	2.5082
H14	2.7893	2.1810	4.2252	2.9224	1.0831	4.8844	3.8513	3.0510	2.5322	4.8378	4.6466	2.1872	3.7080		1.7555	1.7543	4.7288	4.8566	5.9414	4.7288	3.6047	4.3549
H15	2.6966	2.1494	3.8517	3.5355	1.0823	3.9373	4.2393	2.4717	3.0557	4.6020	4.4475	3.2834	4.4474	1.7555		1.7663	3.6047	3.7559	5.0142	4.8566	3.7559	5.0424
H16	3.4245	2.1693	4.5620	4.1184	1.0849	4.8874	5.2396	2.4616	2.5082	5.4477	4.7754	3.6252	4.7532	1.7543	1.7663		4.3549	5.0424	5.9015	5.9414	5.0142	5.9015
H17	2.7893	2.9224	2.1810	4.2252	3.8513	1.0831	4.8844	2.1872	3.7080	3.0510	2.5322	4.8378	4.6466	4.7288	3.6047	4.3549		1.7555	1.7543	4.7288	4.8566	5.9414
H18	2.6966	3.5355	2.1494	3.8517	4.2393	1.0823	3.9373	3.2834	4.4474	2.4717	3.0557	4.6020	4.4475	4.8566	3.7559	5.0424	1.7555		1.7663	3.6047	3.7559	5.0142
H19	3.4245	4.1184	2.1693	4.5620	5.2396	1.0849	4.8874	3.6252	4.7532	2.4616	2.5082	5.4477	4.7754	5.9414	5.0142	5.9015	1.7543	1.7663		4.3549	5.0424	5.9015
H20	2.7893	4.2252	2.9224	2.1810	4.8844	3.8513	1.0831	4.8378	4.6466	2.1872	3.7080	3.0510	2.5322	4.7288	4.8566	5.9414	4.7288	3.6047	4.3549		1.7555	1.7543
H21	2.6966	3.8517	3.5355	2.1494	3.9373	4.2393	1.0823	4.6020	4.4475	3.2834	4.4474	2.4717	3.0557	3.6047	3.7559	5.0142	4.8566	3.7559	5.0424	1.7555		1.7663
H22	3.4245	4.5620	4.1184	2.1693	4.8874	5.2396	1.0849	5.4477	4.7754	3.6252	4.7532	2.4616	2.5082	4.3549	5.0424	5.9015	5.9414	5.0142	5.9015	1.7543	1.7663

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.454	N1	C2	H8	108.094
N1	C2	H9	111.408	N1	C3	C6	111.454
N1	C3	H10	108.094	N1	C3	H11	111.408
N1	C4	C7	111.454	N1	C4	H12	108.094
N1	C4	H13	111.408	C2	N1	C3	113.711
C2	N1	C4	113.711	C2	C5	H14	111.585
C2	C5	H15	109.116	C2	C5	H16	110.537
C3	N1	C4	113.710	C3	C6	H17	111.585
C3	C6	H18	109.116	C3	C6	H19	110.537
C4	C7	H20	111.585	C4	C7	H21	109.116
C4	C7	H22	110.537	C5	C2	H8	108.348
C5	C2	H9	110.337	C6	C3	H10	108.348
C6	C3	H11	110.337	C7	C4	H12	108.348
C7	C4	H13	110.337	H8	C2	H9	107.024
H10	C3	H11	107.024	H12	C4	H13	107.024
H14	C5	H15	108.329	H14	C5	H16	108.038
H15	C5	H16	109.179	H17	C6	H18	108.329
H17	C6	H19	108.038	H18	C6	H19	109.179
H20	C7	H21	108.329	H20	C7	H22	108.038
H21	C7	H22	109.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.679
2	C	-0.184
3	C	-0.184
4	C	-0.184
5	C	-0.582
6	C	-0.582
7	C	-0.582
8	H	0.213
9	H	0.178
10	H	0.213
11	H	0.178
12	H	0.213
13	H	0.178
14	H	0.198
15	H	0.215
16	H	0.188
17	H	0.198
18	H	0.215
19	H	0.188
20	H	0.198
21	H	0.215
22	H	0.188

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	0.800	0.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.763	0.000	0.000
y	0.000	-46.763	0.000
z	0.000	0.000	-48.889

Traceless
	x	y	z
x	1.063	0.000	0.000
y	0.000	1.063	0.000
z	0.000	0.000	-2.126

Polar
3z²-r²	-4.252
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	10.250	0.000	0.000
y	0.000	10.250	0.000
z	0.000	0.000	8.645

<r²> (average value of r²) Å²

<r²>	286.427
(<r²>)^1/2	16.924

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/3-21G

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)