CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-133.909856
Energy at 298.15K	-133.915326
HF Energy	-133.909856
Nuclear repulsion energy	70.728217

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'	3434	3314	1.69
2	A'	3162	3052	8.44
3	A'	3039	2933	10.58
4	A'	2996	2891	72.32
5	A'	1751	1690	69.96
6	A'	1436	1386	15.17
7	A'	1426	1376	23.33
8	A'	1360	1313	10.42
9	A'	1264	1220	32.04
10	A'	1053	1016	28.56
11	A'	931	899	6.38
12	A'	483	466	15.89
13	A"	3109	3001	11.27
14	A"	1446	1395	9.19
15	A"	1122	1083	7.73
16	A"	1063	1026	9.15
17	A"	679	655	49.81
18	A"	204	196	0.54

Unscaled Zero Point Vibrational Energy (zpe) 14978.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 14454.6 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 B3PW91/cc-pVDZ

A	B	C
1.76832	0.32647	0.29059

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)
C1	-1.031	-0.634	0.000
C2	0.000	0.449	0.000
N3	1.245	0.183	0.000
H4	-0.544	-1.619	0.000
H5	-1.684	-0.547	0.885
H6	-1.684	-0.547	-0.885
H7	-0.402	1.484	0.000
H8	1.787	1.057	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4959	2.4181	1.0986	1.1032	1.1032	2.2096	3.2868
C2	1.4959		1.2729	2.1391	2.1473	2.1473	1.1097	1.8876
N3	2.4181	1.2729		2.5394	3.1452	3.1452	2.0986	1.0286
H4	1.0986	2.1391	2.5394		1.7978	1.7978	3.1063	3.5494
H5	1.1032	2.1473	3.1452	1.7978		1.7700	2.5591	3.9247
H6	1.1032	2.1473	3.1452	1.7978	1.7700		2.5591	3.9247
H7	2.2096	1.1097	2.0986	3.1063	2.5591	2.5591		2.2306
H8	3.2868	1.8876	1.0286	3.5494	3.9247	3.9247	2.2306

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.486	C1	C2	H7	115.185
C2	C1	H4	110.129	C2	C1	H5	110.505
C2	C1	H6	110.505	C2	N3	H8	109.747
N3	C2	H7	123.330	H4	C1	H5	109.474
H4	C1	H6	109.474	H5	C1	H6	106.686

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.059
2	C	-0.057
3	N	-0.171
4	H	0.058
5	H	0.060
6	H	0.060
7	H	0.013
8	H	0.096

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

	x	y	z	Total
	-1.331	1.299	0.000	1.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.302	2.338	0.000
y	2.338	-17.632	0.000
z	0.000	0.000	-19.448

Traceless
	x	y	z
x	-0.762	2.338	0.000
y	2.338	1.743	0.000
z	0.000	0.000	-0.981

Polar
3z²-r²	-1.961
x²-y²	-1.670
xy	2.338
xz	0.000
yz	0.000

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

	x	y	z
x	5.770	0.383	0.000
y	0.383	4.353	0.000
z	0.000	0.000	2.941

<r²> (average value of r²) Å²

<r²>	50.251
(<r²>)^1/2	7.089

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-133.909217
Energy at 298.15K	-133.914652
HF Energy	-133.909217
Nuclear repulsion energy	70.670608

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'	3386	3268	6.93
2	A'	3138	3028	19.65
3	A'	3065	2958	31.20
4	A'	3033	2926	10.27
5	A'	1754	1692	70.26
6	A'	1444	1394	26.96
7	A'	1418	1369	24.21
8	A'	1367	1319	6.28
9	A'	1273	1229	53.11
10	A'	1063	1026	17.06
11	A'	914	882	5.22
12	A'	482	465	6.51
13	A"	3110	3001	8.27
14	A"	1439	1389	9.70
15	A"	1143	1103	43.01
16	A"	1059	1022	8.00
17	A"	687	663	6.00
18	A"	179	172	0.96

Unscaled Zero Point Vibrational Energy (zpe) 14976.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 14452.6 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 B3PW91/cc-pVDZ

A	B	C
1.68463	0.32604	0.28787

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)
C1	-1.018	-0.623	0.000
C2	0.000	0.478	0.000
N3	1.268	0.383	0.000
H4	-0.544	-1.617	0.000
H5	-1.673	-0.542	0.884
H6	-1.673	-0.542	-0.884
H7	-0.414	1.503	0.000
H8	1.537	-0.614	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5002	2.4983	1.1009	1.1033	1.1033	2.2108	2.5552
C2	1.5002		1.2719	2.1648	2.1499	2.1499	1.1054	1.8853
N3	2.4983	1.2719		2.6991	3.2078	3.2078	2.0212	1.0321
H4	1.1009	2.1648	2.6991		1.7922	1.7922	3.1229	2.3103
H5	1.1033	2.1499	3.2078	1.7922		1.7683	2.5593	3.3303
H6	1.1033	2.1499	3.2078	1.7922	1.7683		2.5593	3.3303
H7	2.2108	1.1054	2.0212	3.1229	2.5593	2.5593		2.8787
H8	2.5552	1.8853	1.0321	2.3103	3.3303	3.3303	2.8787

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.449	C1	C2	H7	115.257
C2	C1	H4	111.746	C2	C1	H5	110.407
C2	C1	H6	110.407	C2	N3	H8	109.377
N3	C2	H7	116.294	H4	C1	H5	108.798
H4	C1	H6	108.798	H5	C1	H6	106.526

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.074
2	C	-0.057
3	N	-0.171
4	H	0.044
5	H	0.067
6	H	0.067
7	H	0.039
8	H	0.084

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

	x	y	z	Total
	-1.892	-1.384	0.000	2.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.732	-2.983	0.000
y	-2.983	-18.777	0.000
z	0.000	0.000	-19.413

Traceless
	x	y	z
x	-1.638	-2.983	0.000
y	-2.983	1.296	0.000
z	0.000	0.000	0.342

Polar
3z²-r²	0.684
x²-y²	-1.956
xy	-2.983
xz	0.000
yz	0.000

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

	x	y	z
x	5.606	-0.069	0.000
y	-0.069	4.332	0.000
z	0.000	0.000	2.929

<r²> (average value of r²) Å²

<r²>	50.311
(<r²>)^1/2	7.093

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)