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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-133.915842
Energy at 298.15K	-133.921285
HF Energy	-133.915842
Nuclear repulsion energy	70.839877

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3347	1.29
2	A'	3166	3039	9.19
3	A'	3045	2924	12.24
4	A'	3017	2896	66.84
5	A'	1744	1674	86.16
6	A'	1468	1409	19.47
7	A'	1434	1377	14.95
8	A'	1385	1330	13.73
9	A'	1270	1219	30.15
10	A'	1058	1015	30.75
11	A'	931	894	7.53
12	A'	487	468	19.30
13	A"	3110	2985	11.66
14	A"	1476	1417	12.64
15	A"	1123	1078	4.09
16	A"	1071	1028	14.78
17	A"	680	653	65.73
18	A"	184	177	1.75

Unscaled Zero Point Vibrational Energy (zpe) 15067.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 14466.1 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 B3PW91/6-31+G**

A	B	C
1.78827	0.32602	0.29060

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.035	-0.631	0.000
C2	0.000	0.447	0.000
N3	1.246	0.182	0.000
H4	-0.557	-1.614	0.000
H5	-1.682	-0.540	0.881
H6	-1.682	-0.540	-0.881
H7	-0.387	1.479	0.000
H8	1.797	1.043	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4947	2.4209	1.0921	1.0969	1.0969	2.2075	3.2898
C2	1.4947		1.2734	2.1353	2.1400	2.1400	1.1019	1.8934
N3	2.4209	1.2734		2.5449	3.1413	3.1413	2.0851	1.0222
H4	1.0921	2.1353	2.5449		1.7871	1.7871	3.0975	3.5500
H5	1.0969	2.1400	3.1413	1.7871		1.7611	2.5550	3.9226
H6	1.0969	2.1400	3.1413	1.7871	1.7611		2.5550	3.9226
H7	2.2075	1.1019	2.0851	3.0975	2.5550	2.5550		2.2278
H8	3.2898	1.8934	1.0222	3.5500	3.9226	3.9226	2.2278

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.778	C1	C2	H7	115.624
C2	C1	H4	110.297	C2	C1	H5	110.386
C2	C1	H6	110.386	C2	N3	H8	110.656
N3	C2	H7	122.597	H4	C1	H5	109.454
H4	C1	H6	109.454	H5	C1	H6	106.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	-0.060
3	N	-0.391
4	H	0.196
5	H	0.176
6	H	0.176
7	H	0.131
8	H	0.259

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

	x	y	z	Total
	-1.613	1.525	0.000	2.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.988	2.825	0.000
y	2.825	-17.762	0.000
z	0.000	0.000	-20.032

Traceless
	x	y	z
x	-1.090	2.825	0.000
y	2.825	2.248	0.000
z	0.000	0.000	-1.157

Polar
3z²-r²	-2.315
x²-y²	-2.225
xy	2.825
xz	0.000
yz	0.000

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

	x	y	z
x	6.326	0.175	0.000
y	0.175	4.615	0.000
z	0.000	0.000	3.553

<r²> (average value of r²) Å²

<r²>	50.500
(<r²>)^1/2	7.106

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-133.914725
Energy at 298.15K	-133.920164
HF Energy	-133.914725
Nuclear repulsion energy	70.769557

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3304	5.14
2	A'	3141	3016	25.23
3	A'	3094	2970	25.25
4	A'	3041	2919	9.08
5	A'	1741	1672	83.76
6	A'	1477	1418	29.97
7	A'	1428	1371	18.65
8	A'	1393	1338	8.52
9	A'	1272	1221	50.21
10	A'	1066	1023	20.99
11	A'	914	877	4.91
12	A'	492	472	8.52
13	A"	3113	2989	8.44
14	A"	1470	1412	12.12
15	A"	1145	1099	50.11
16	A"	1070	1027	11.26
17	A"	691	663	9.57
18	A"	176	169	0.62

Unscaled Zero Point Vibrational Energy (zpe) 15081.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 14480.1 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 B3PW91/6-31+G**

A	B	C
1.68762	0.32651	0.28819

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.021	-0.620	0.000
C2	0.000	0.481	0.000
N3	1.268	0.375	0.000
H4	-0.552	-1.608	0.000
H5	-1.670	-0.537	0.880
H6	-1.670	-0.537	-0.880
H7	-0.403	1.500	0.000
H8	1.546	-0.612	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5014	2.4967	1.0944	1.0967	1.0967	2.2083	2.5672
C2	1.5014		1.2729	2.1609	2.1448	2.1448	1.0965	1.8929
N3	2.4967	1.2729		2.6926	3.2005	3.2005	2.0150	1.0255
H4	1.0944	2.1609	2.6926		1.7813	1.7813	3.1124	2.3226
H5	1.0967	2.1448	3.2005	1.7813		1.7606	2.5555	3.3351
H6	1.0967	2.1448	3.2005	1.7813	1.7606		2.5555	3.3351
H7	2.2083	1.0965	2.0150	3.1124	2.5555	2.5555		2.8741
H8	2.5672	1.8929	1.0255	2.3226	3.3351	3.3351	2.8741

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.118	C1	C2	H7	115.554
C2	C1	H4	111.746	C2	C1	H5	110.313
C2	C1	H6	110.313	C2	N3	H8	110.435
N3	C2	H7	116.328	H4	C1	H5	108.776
H4	C1	H6	108.776	H5	C1	H6	106.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.583
2	C	0.044
3	N	-0.386
4	H	0.163
5	H	0.186
6	H	0.186
7	H	0.148
8	H	0.242

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

	x	y	z	Total
	-2.247	-1.590	0.000	2.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.640	-3.535	0.000
y	-3.535	-19.073	0.000
z	0.000	0.000	-19.950

Traceless
	x	y	z
x	-2.129	-3.535	0.000
y	-3.535	1.722	0.000
z	0.000	0.000	0.406

Polar
3z²-r²	0.813
x²-y²	-2.567
xy	-3.535
xz	0.000
yz	0.000

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

	x	y	z
x	6.254	0.108	0.000
y	0.108	4.591	0.000
z	0.000	0.000	3.520

<r²> (average value of r²) Å²

<r²>	50.605
(<r²>)^1/2	7.114

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)