CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

CS trans

¹A^'

C1 gauche

¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-25.371493
Energy at 298.15K	-25.379379
Nuclear repulsion energy	49.158855

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3417	1.62
2	A'	3098	3000	104.94
3	A'	3049	2953	47.36
4	A'	3016	2920	42.08
5	A'	1677	1624	29.77
6	A'	1511	1463	6.64
7	A'	1495	1447	0.17
8	A'	1414	1370	8.40
9	A'	1373	1330	10.79
10	A'	1140	1104	27.94
11	A'	1056	1023	26.51
12	A'	881	853	3.72
13	A'	582	563	312.32
14	A'	382	370	27.02
15	A"	3656	3540	0.06
16	A"	3117	3018	138.78
17	A"	3083	2986	0.05
18	A"	1502	1454	8.83
19	A"	1358	1315	0.19
20	A"	1248	1209	0.34
21	A"	978	947	0.76
22	A"	771	747	4.95
23	A"	253	245	4.49
24	A"	225	218	60.64

Unscaled Zero Point Vibrational Energy (zpe) 20194.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 19556.6 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 B3LYP/CEP-31G

A	B	C
1.03804	0.27906	0.25024

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.323	-0.084	0.000
C2	0.000	0.596	0.000
C3	1.238	-0.360	0.000
H4	2.186	0.213	0.000
H5	1.232	-1.010	0.895
H6	1.232	-1.010	-0.895
H7	0.039	1.256	-0.885
H8	0.039	1.256	0.885
H9	-1.534	-0.615	0.847
H10	-1.534	-0.615	-0.847

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4873	2.5760	3.5216	2.8615	2.8615	2.1058	2.1058	1.0217	1.0217
C2	1.4873		1.5640	2.2193	2.2132	2.2132	1.1049	1.1049	2.1295	2.1295
C3	2.5760	1.5640		1.1076	1.1065	1.1065	2.1979	2.1979	2.9096	2.9096
H4	3.5216	2.2193	1.1076		1.7911	1.7911	2.5453	2.5453	3.9037	3.9037
H5	2.8615	2.2132	1.1065	1.7911		1.7905	3.1188	2.5606	2.7943	3.2928
H6	2.8615	2.2132	1.1065	1.7911	1.7905		2.5606	3.1188	3.2928	2.7943
H7	2.1058	1.1049	2.1979	2.5453	3.1188	2.5606		1.7704	2.9956	2.4442
H8	2.1058	1.1049	2.1979	2.5453	2.5606	3.1188	1.7704		2.4442	2.9956
H9	1.0217	2.1295	2.9096	3.9037	2.7943	3.2928	2.9956	2.4442		1.6945
H10	1.0217	2.1295	2.9096	3.9037	3.2928	2.7943	2.4442	2.9956	1.6945

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.156	N1	C2	H7	107.738
N1	C2	H8	107.738	C2	N1	H9	114.881
C2	N1	H10	114.881	C2	C3	H4	111.187
C2	C3	H5	110.774	C2	C3	H6	110.774
C3	C2	H7	109.679	C3	C2	H8	109.679
H4	C3	H5	107.984	H4	C3	H6	107.984
H5	C3	H6	108.012	H7	C2	H8	106.479
H9	N1	H10	112.047

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.484
2	C	-0.251
3	C	-0.417
4	H	0.136
5	H	0.131
6	H	0.131
7	H	0.146
8	H	0.146
9	H	0.231
10	H	0.231

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.958	-1.115	0.000	1.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.908	0.013	-0.179
y	0.013	4.274	-0.144
z	-0.179	-0.144	3.649

<r²> (average value of r²) Å²

<r²>	52.959
(<r²>)^1/2	7.277

Conformer 2 (C1 gauche)

Jump to S1C1