CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-51.187426
Energy at 298.15K	-51.204873
HF Energy	-51.187426
Nuclear repulsion energy	191.820610

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	2975	138.03
2	A	3280	2957	16.55
3	A	3277	2954	21.93
4	A	3207	2891	5.11
5	A	3137	2828	343.20
6	A	1661	1497	8.56
7	A	1631	1470	1.11
8	A	1624	1464	2.99
9	A	1560	1406	11.47
10	A	1546	1394	0.01
11	A	1428	1287	3.76
12	A	1275	1149	18.99
13	A	1192	1074	4.85
14	A	1106	997	3.82
15	A	875	789	0.03
16	A	792	714	13.40
17	A	459	413	7.58
18	A	307	276	1.51
19	A	194	174	1.91
20	A	88	80	0.05
21	E	3307	2981	156.04
21	E	3307	2981	156.04
22	E	3286	2962	79.24
22	E	3286	2962	79.24
23	E	3267	2945	39.83
23	E	3267	2945	39.83
24	E	3206	2890	88.05
24	E	3206	2890	88.05
25	E	3124	2816	17.17
25	E	3124	2816	17.17
26	E	1657	1494	3.88
26	E	1657	1494	3.88
27	E	1637	1475	0.43
27	E	1637	1475	0.43
28	E	1624	1464	6.41
28	E	1624	1464	6.41
29	E	1558	1405	18.32
29	E	1558	1405	18.32
30	E	1532	1381	13.91
30	E	1532	1381	13.91
31	E	1451	1307	23.04
31	E	1451	1307	23.04
32	E	1358	1224	21.68
32	E	1358	1224	21.68
33	E	1206	1087	9.35
33	E	1206	1087	9.35
34	E	1186	1069	23.40
34	E	1186	1069	23.40
35	E	1004	905	0.73
35	E	1004	905	0.73
36	E	871	785	4.73
36	E	871	785	4.73
37	E	496	447	2.94
37	E	496	447	2.94
38	E	329	297	0.73
38	E	329	297	0.73
39	E	220	198	0.04
39	E	220	198	0.04
40	E	82	74	0.22
40	E	82	74	0.22

Unscaled Zero Point Vibrational Energy (zpe) 48369.4 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 43600.2 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/CEP-31G

A	B	C
0.07539	0.07539	0.04399

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.103
C2	-0.329	1.391	0.479
C3	-1.041	-0.980	0.479
C4	1.369	-0.411	0.479
C5	0.286	2.428	-0.484
C6	-2.245	-0.966	-0.484
C7	1.960	-1.461	-0.484
H8	-1.409	1.505	0.460
H9	-0.011	1.604	1.510
H10	-0.598	-1.973	0.460
H11	-1.384	-0.812	1.510
H12	2.008	0.468	0.460
H13	1.395	-0.793	1.510
H14	1.374	2.380	-0.495
H15	-0.069	2.246	-1.498
H16	0.000	3.440	-0.188
H17	-2.748	0.000	-0.495
H18	-1.911	-1.183	-1.498
H19	-2.979	-1.720	-0.188
H20	1.374	-2.380	-0.495
H21	1.980	-1.063	-1.498
H22	2.979	-1.720	-0.188

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		1.4782	1.4782	1.4782	2.5139	2.5139	2.5139	2.0923	2.1337	2.0923	2.1337	2.0923	2.1337	2.8126	2.7594	3.4519	2.8126	2.7594	3.4519	2.8126	2.7594	3.4519
C2	1.4782		2.4761	2.4761	1.5423	3.1876	3.7815	1.0869	1.0991	3.3750	2.6513	2.5120	2.9668	2.1969	2.1697	2.1790	2.9562	3.6111	4.1410	4.2511	3.9069	4.5894
C3	1.4782	2.4761		2.4761	3.7815	1.5423	3.1876	2.5120	2.9668	1.0869	1.0991	3.3750	2.6513	4.2511	3.9069	4.5894	2.1969	2.1697	2.1790	2.9562	3.6111	4.1410
C4	1.4782	2.4761	2.4761		3.1876	3.7815	1.5423	3.3750	2.6513	2.5120	2.9668	1.0869	1.0991	2.9562	3.6111	4.1410	4.2511	3.9069	4.5894	2.1969	2.1697	2.1790
C5	2.5139	1.5423	3.7815	3.1876		4.2339	4.2339	2.1487	2.1772	4.5867	4.1540	2.7743	3.9465	1.0899	1.0894	1.0925	3.8855	4.3463	5.2864	4.9296	4.0108	4.9541
C6	2.5139	3.1876	1.5423	3.7815	4.2339		4.2339	2.7743	3.9465	2.1487	2.1772	4.5867	4.1540	4.9296	4.0108	4.9541	1.0899	1.0894	1.0925	3.8855	4.3463	5.2864
C7	2.5139	3.7815	3.1876	1.5423	4.2339	4.2339		4.5867	4.1540	2.7743	3.9465	2.1487	2.1772	3.8855	4.3463	5.2864	4.9296	4.0108	4.9541	1.0899	1.0894	1.0925
H8	2.0923	1.0869	2.5120	3.3750	2.1487	2.7743	4.5867		1.7510	3.5707	2.5431	3.5707	3.7739	3.0705	2.4863	2.4800	2.2290	3.3630	3.6441	4.8735	4.6816	5.4838
H9	2.1337	1.0991	2.9668	2.6513	2.1772	3.9465	4.1540	1.7510		3.7739	2.7789	2.5431	2.7789	2.5572	3.0759	2.4998	3.7528	4.5193	4.7684	4.6705	4.4863	4.7823
H10	2.0923	3.3750	1.0869	2.5120	4.5867	2.1487	2.7743	3.5707	3.7739		1.7510	3.5707	2.5431	4.8735	4.6816	5.4838	3.0705	2.4863	2.4800	2.2290	3.3630	3.6441
H11	2.1337	2.6513	1.0991	2.9668	4.1540	2.1772	3.9465	2.5431	2.7789	1.7510		3.7739	2.7789	4.6705	4.4863	4.7823	2.5572	3.0759	2.4998	3.7528	4.5193	4.7684
H12	2.0923	2.5120	3.3750	1.0869	2.7743	4.5867	2.1487	3.5707	2.5431	3.5707	3.7739		1.7510	2.2290	3.3630	3.6441	4.8735	4.6816	5.4838	3.0705	2.4863	2.4800
H13	2.1337	2.9668	2.6513	1.0991	3.9465	4.1540	2.1772	3.7739	2.7789	2.5431	2.7789	1.7510		3.7528	4.5193	4.7684	4.6705	4.4863	4.7823	2.5572	3.0759	2.4998
H14	2.8126	2.1969	4.2511	2.9562	1.0899	4.9296	3.8855	3.0705	2.5572	4.8735	4.6705	2.2290	3.7528		1.7628	1.7625	4.7603	4.9492	5.9878	4.7603	3.6373	4.4133
H15	2.7594	2.1697	3.9069	3.6111	1.0894	4.0108	4.3463	2.4863	3.0759	4.6816	4.4863	3.3630	4.5193	1.7628		1.7735	3.6373	3.8928	5.0907	4.9492	3.8928	5.1709
H16	3.4519	2.1790	4.5894	4.1410	1.0925	4.9541	5.2864	2.4800	2.4998	5.4838	4.7823	3.6441	4.7684	1.7625	1.7735		4.4133	5.1709	5.9576	5.9878	5.0907	5.9576
H17	2.8126	2.9562	2.1969	4.2511	3.8855	1.0899	4.9296	2.2290	3.7528	3.0705	2.5572	4.8735	4.6705	4.7603	3.6373	4.4133		1.7628	1.7625	4.7603	4.9492	5.9878
H18	2.7594	3.6111	2.1697	3.9069	4.3463	1.0894	4.0108	3.3630	4.5193	2.4863	3.0759	4.6816	4.4863	4.9492	3.8928	5.1709	1.7628		1.7735	3.6373	3.8928	5.0907
H19	3.4519	4.1410	2.1790	4.5894	5.2864	1.0925	4.9541	3.6441	4.7684	2.4800	2.4998	5.4838	4.7823	5.9878	5.0907	5.9576	1.7625	1.7735		4.4133	5.1709	5.9576
H20	2.8126	4.2511	2.9562	2.1969	4.9296	3.8855	1.0899	4.8735	4.6705	2.2290	3.7528	3.0705	2.5572	4.7603	4.9492	5.9878	4.7603	3.6373	4.4133		1.7628	1.7625
H21	2.7594	3.9069	3.6111	2.1697	4.0108	4.3463	1.0894	4.6816	4.4863	3.3630	4.5193	2.4863	3.0759	3.6373	3.8928	5.0907	4.9492	3.8928	5.1709	1.7628		1.7735
H22	3.4519	4.5894	4.1410	2.1790	4.9541	5.2864	1.0925	5.4838	4.7823	3.6441	4.7684	2.4800	2.4998	4.4133	5.1709	5.9576	5.9878	5.0907	5.9576	1.7625	1.7735

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.647	N1	C2	H8	108.342
N1	C2	H9	110.904	N1	C3	C6	112.647
N1	C3	H10	108.342	N1	C3	H11	110.904
N1	C4	C7	112.647	N1	C4	H12	108.342
N1	C4	H13	110.904	C2	N1	C3	113.758
C2	N1	C4	113.758	C2	C5	H14	112.003
C2	C5	H15	109.863	C2	C5	H16	110.421
C3	N1	C4	113.759	C3	C6	H17	112.003
C3	C6	H18	109.863	C3	C6	H19	110.421
C4	C7	H20	112.003	C4	C7	H21	109.863
C4	C7	H22	110.421	C5	C2	H8	108.370
C5	C2	H9	109.890	C6	C3	H10	108.370
C6	C3	H11	109.890	C7	C4	H12	108.370
C7	C4	H13	109.890	H8	C2	H9	106.452
H10	C3	H11	106.452	H12	C4	H13	106.452
H14	C5	H15	107.979	H14	C5	H16	107.724
H15	C5	H16	108.753	H17	C6	H18	107.979
H17	C6	H19	107.724	H18	C6	H19	108.753
H20	C7	H21	107.979	H20	C7	H22	107.724
H21	C7	H22	108.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.323
2	C	-0.133
3	C	-0.133
4	C	-0.133
5	C	-0.249
6	C	-0.249
7	C	-0.249
8	H	0.115
9	H	0.074
10	H	0.115
11	H	0.074
12	H	0.115
13	H	0.074
14	H	0.090
15	H	0.110
16	H	0.101
17	H	0.090
18	H	0.110
19	H	0.101
20	H	0.090
21	H	0.110
22	H	0.101

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	0.964	0.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.373	0.000	0.000
y	0.000	-46.373	0.000
z	0.000	0.000	-48.642

Traceless
	x	y	z
x	1.135	0.000	0.000
y	0.000	1.135	0.000
z	0.000	0.000	-2.270

Polar
3z²-r²	-4.540
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	10.388	0.000	0.000
y	0.000	10.388	0.000
z	0.000	0.000	8.791

<r²> (average value of r²) Å²

<r²>	240.106
(<r²>)^1/2	15.495

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/CEP-31G

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)