CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+G**

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)

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Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-135.154106
Energy at 298.15K	-135.162252
Nuclear repulsion energy	82.829554

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3379	0.51
2	A'	3134	2983	42.67
3	A'	3070	2922	36.38
4	A'	3051	2904	26.70
5	A'	1679	1598	33.54
6	A'	1511	1438	4.34
7	A'	1494	1422	0.21
8	A'	1418	1350	16.16
9	A'	1385	1318	11.56
10	A'	1160	1105	12.98
11	A'	1088	1036	30.03
12	A'	900	857	5.69
13	A'	839	799	197.12
14	A'	405	386	8.72
15	A"	3644	3469	1.75
16	A"	3139	2988	57.76
17	A"	3107	2957	5.22
18	A"	1502	1429	10.01
19	A"	1395	1328	0.12
20	A"	1273	1212	0.00
21	A"	1008	960	1.16
22	A"	780	742	1.19
23	A"	293	279	39.16
24	A"	252	240	18.48

Unscaled Zero Point Vibrational Energy (zpe) 20538.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 19548.7 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 mPW1PW91/6-31+G**

A	B	C
1.07516	0.29166	0.26111

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.303	-0.083	0.000
C2	0.000	0.569	0.000
C3	1.214	-0.357	0.000
H4	2.150	0.212	0.000
H5	1.215	-1.003	0.884
H6	1.215	-1.003	-0.884
H7	0.040	1.228	-0.874
H8	0.040	1.228	0.874
H9	-1.412	-0.675	0.816
H10	-1.412	-0.675	-0.816

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4568	2.5314	3.4647	2.8226	2.8226	2.0698	2.0698	1.0138	1.0138
C2	1.4568		1.5272	2.1791	2.1751	2.1751	1.0952	1.0952	2.0512	2.0512
C3	2.5314	1.5272		1.0950	1.0950	1.0950	2.1578	2.1578	2.7681	2.7681
H4	3.4647	2.1791	1.0950		1.7695	1.7695	2.4998	2.4998	3.7599	3.7599
H5	2.8226	2.1751	1.0950	1.7695		1.7684	3.0744	2.5219	2.6485	3.1464
H6	2.8226	2.1751	1.0950	1.7695	1.7684		2.5219	3.0744	3.1464	2.6485
H7	2.0698	1.0952	2.1578	2.4998	3.0744	2.5219		1.7486	2.9298	2.3938
H8	2.0698	1.0952	2.1578	2.4998	2.5219	3.0744	1.7486		2.3938	2.9298
H9	1.0138	2.0512	2.7681	3.7599	2.6485	3.1464	2.9298	2.3938		1.6316
H10	1.0138	2.0512	2.7681	3.7599	3.1464	2.6485	2.3938	2.9298	1.6316

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.039	N1	C2	H7	107.547
N1	C2	H8	107.547	C2	N1	H9	110.978
C2	N1	H10	110.978	C2	C3	H4	111.338
C2	C3	H5	111.024	C2	C3	H6	111.024
C3	C2	H7	109.641	C3	C2	H8	109.641
H4	C3	H5	107.797	H4	C3	H6	107.797
H5	C3	H6	107.698	H7	C2	H8	105.932
H9	N1	H10	107.170

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.617
2	C	-0.252
3	C	-0.537
4	H	0.166
5	H	0.163
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.294
10	H	0.294

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

	x	y	z	Total
	1.045	-0.999	0.000	1.446
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>	58.799
(<r²>)^1/2	7.668

Conformer 2 (C1 gauche)

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