CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVDZ

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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-135.131502
Energy at 298.15K	-135.139692
Nuclear repulsion energy	82.597382

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'	3468	3347	1.75
2	A'	3112	3003	40.03
3	A'	3036	2930	37.12
4	A'	3026	2920	28.46
5	A'	1650	1592	15.80
6	A'	1477	1425	1.97
7	A'	1458	1407	0.04
8	A'	1391	1343	13.20
9	A'	1363	1315	13.21
10	A'	1160	1120	7.96
11	A'	1082	1044	31.98
12	A'	904	872	68.45
13	A'	882	851	87.61
14	A'	400	386	5.39
15	A"	3546	3422	0.12
16	A"	3112	3004	50.90
17	A"	3073	2966	11.05
18	A"	1464	1413	8.13
19	A"	1386	1337	0.00
20	A"	1260	1216	0.07
21	A"	1005	970	1.24
22	A"	777	750	1.74
23	A"	313	302	35.71
24	A"	258	249	8.98

Unscaled Zero Point Vibrational Energy (zpe) 20301.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19591.3 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
1.06449	0.29164	0.26061

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.310	-0.073	0.000
C2	0.000	0.571	0.000
C3	1.209	-0.363	0.000
H4	2.159	0.199	0.000
H5	1.208	-1.015	0.890
H6	1.208	-1.015	-0.890
H7	0.047	1.237	-0.879
H8	0.047	1.237	0.879
H9	-1.377	-0.694	0.810
H10	-1.377	-0.694	-0.810

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4596	2.5359	3.4792	2.8319	2.8319	2.0812	2.0812	1.0226	1.0226
C2	1.4596		1.5277	2.1903	2.1832	2.1832	1.1042	1.1042	2.0376	2.0376
C3	2.5359	1.5277		1.1031	1.1036	1.1036	2.1639	2.1639	2.7304	2.7304
H4	3.4792	2.1903	1.1031		1.7806	1.7806	2.5114	2.5114	3.7355	3.7355
H5	2.8319	2.1832	1.1036	1.7806		1.7802	3.0902	2.5335	2.6061	3.1104
H6	2.8319	2.1832	1.1036	1.7806	1.7802		2.5335	3.0902	3.1104	2.6061
H7	2.0812	1.1042	2.1639	2.5114	3.0902	2.5335		1.7585	2.9344	2.4006
H8	2.0812	1.1042	2.1639	2.5114	2.5335	3.0902	1.7585		2.4006	2.9344
H9	1.0226	2.0376	2.7304	3.7355	2.6061	3.1104	2.9344	2.4006		1.6193
H10	1.0226	2.0376	2.7304	3.7355	3.1104	2.6061	2.4006	2.9344	1.6193

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.165	N1	C2	H7	107.736
N1	C2	H8	107.736	C2	N1	H9	109.075
C2	N1	H10	109.075	C2	C3	H4	111.709
C2	C3	H5	111.111	C2	C3	H6	111.111
C3	C2	H7	109.555	C3	C2	H8	109.555
H4	C3	H5	107.592	H4	C3	H6	107.592
H5	C3	H6	107.528	H7	C2	H8	105.557
H9	N1	H10	104.695

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.217
2	C	-0.035
3	C	-0.105
4	H	0.036
5	H	0.036
6	H	0.036
7	H	0.042
8	H	0.042
9	H	0.083
10	H	0.083

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

	x	y	z	Total
	0.802	-0.956	0.000	1.248
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	58.533
(<r²>)^1/2	7.651

Conformer 2 (C1 gauche)

Jump to S1C1