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 B3LYP/6-31G**

	hartrees
Energy at 0K	-133.961540
Energy at 298.15K	-133.967005
HF Energy	-133.961540
Nuclear repulsion energy	70.766006

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3304	5.59
2	A'	3154	3030	11.83
3	A'	3038	2919	11.92
4	A'	3002	2884	68.63
5	A'	1745	1676	66.10
6	A'	1484	1426	10.90
7	A'	1447	1390	21.20
8	A'	1399	1344	9.44
9	A'	1282	1232	36.63
10	A'	1063	1021	25.80
11	A'	927	891	8.01
12	A'	489	470	16.41
13	A"	3093	2972	17.35
14	A"	1493	1434	7.96
15	A"	1130	1086	8.03
16	A"	1080	1038	11.66
17	A"	682	656	52.04
18	A"	197	189	0.99

Unscaled Zero Point Vibrational Energy (zpe) 15071.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 14480.3 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 B3LYP/6-31G**

A	B	C
1.77949	0.32551	0.28997

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.637	0.000
C2	0.000	0.451	0.000
N3	1.245	0.187	0.000
H4	-0.548	-1.615	0.000
H5	-1.681	-0.552	0.881
H6	-1.681	-0.552	-0.881
H7	-0.401	1.477	0.000
H8	1.792	1.053	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5004	2.4227	1.0917	1.0969	1.0969	2.2072	3.2923
C2	1.5004		1.2731	2.1376	2.1465	2.1465	1.1019	1.8907
N3	2.4227	1.2731		2.5421	3.1443	3.1443	2.0917	1.0247
H4	1.0917	2.1376	2.5421		1.7865	1.7865	3.0962	3.5492
H5	1.0969	2.1465	3.1443	1.7865		1.7611	2.5560	3.9264
H6	1.0969	2.1465	3.1443	1.7865	1.7611		2.5560	3.9264
H7	2.2072	1.1019	2.0917	3.0962	2.5560	2.5560		2.2334
H8	3.2923	1.8907	1.0247	3.5492	3.9264	3.9264	2.2334

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.527	C1	C2	H7	115.173
C2	C1	H4	110.108	C2	C1	H5	110.511
C2	C1	H6	110.511	C2	N3	H8	110.265
N3	C2	H7	123.300	H4	C1	H5	109.428
H4	C1	H6	109.428	H5	C1	H6	106.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	C	0.129
3	N	-0.464
4	H	0.137
5	H	0.121
6	H	0.121
7	H	0.076
8	H	0.228

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

	x	y	z	Total
	-1.399	1.365	0.000	1.955
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.463	2.480	0.000
y	2.480	-17.563	0.000
z	0.000	0.000	-19.490

Traceless
	x	y	z
x	-0.936	2.480	0.000
y	2.480	1.913	0.000
z	0.000	0.000	-0.977

Polar
3z²-r²	-1.954
x²-y²	-1.900
xy	2.480
xz	0.000
yz	0.000

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

	x	y	z
x	5.667	0.359	0.000
y	0.359	4.137	0.000
z	0.000	0.000	2.758

<r²> (average value of r²) Å²

<r²>	50.313
(<r²>)^1/2	7.093

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-133.961037
Energy at 298.15K	-133.966479
HF Energy	-133.961037
Nuclear repulsion energy	70.694938

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3264	11.43
2	A'	3126	3003	28.32
3	A'	3075	2954	30.76
4	A'	3033	2914	9.45
5	A'	1744	1676	65.11
6	A'	1492	1433	23.15
7	A'	1438	1382	22.44
8	A'	1406	1351	4.21
9	A'	1290	1240	60.06
10	A'	1070	1028	19.26
11	A'	910	874	3.79
12	A'	493	473	7.00
13	A"	3095	2974	13.50
14	A"	1485	1427	7.58
15	A"	1153	1107	40.80
16	A"	1079	1036	11.66
17	A"	690	663	9.51
18	A"	177	170	0.83

Unscaled Zero Point Vibrational Energy (zpe) 15075.8 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 14484.8 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/6-31G**

A	B	C
1.69211	0.32501	0.28714

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.021	-0.627	0.000
C2	0.000	0.480	0.000
N3	1.269	0.385	0.000
H4	-0.546	-1.613	0.000
H5	-1.671	-0.548	0.880
H6	-1.671	-0.548	-0.880
H7	-0.414	1.496	0.000
H8	1.547	-0.605	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5058	2.5029	1.0944	1.0968	1.0968	2.2081	2.5674
C2	1.5058		1.2721	2.1633	2.1503	2.1503	1.0971	1.8891
N3	2.5029	1.2721		2.6992	3.2072	3.2072	2.0162	1.0279
H4	1.0944	2.1633	2.6992		1.7811	1.7811	3.1121	2.3231
H5	1.0968	2.1503	3.2072	1.7811		1.7596	2.5564	3.3361
H6	1.0968	2.1503	3.2072	1.7811	1.7596		2.5564	3.3361
H7	2.2081	1.0971	2.0162	3.1121	2.5564	2.5564		2.8734
H8	2.5674	1.8891	1.0279	2.3231	3.3361	3.3361	2.8734

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.388	C1	C2	H7	115.166
C2	C1	H4	111.630	C2	C1	H5	110.442
C2	C1	H6	110.442	C2	N3	H8	109.980
N3	C2	H7	116.446	H4	C1	H5	108.752
H4	C1	H6	108.752	H5	C1	H6	106.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	0.132
3	N	-0.461
4	H	0.113
5	H	0.130
6	H	0.130
7	H	0.100
8	H	0.217

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

	x	y	z	Total
	-1.976	-1.446	0.000	2.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.930	-3.091	0.000
y	-3.091	-18.843	0.000
z	0.000	0.000	-19.460

Traceless
	x	y	z
x	-1.778	-3.091	0.000
y	-3.091	1.351	0.000
z	0.000	0.000	0.427

Polar
3z²-r²	0.853
x²-y²	-2.086
xy	-3.091
xz	0.000
yz	0.000

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

	x	y	z
x	5.499	-0.123	0.000
y	-0.123	4.163	0.000
z	0.000	0.000	2.751

<r²> (average value of r²) Å²

<r²>	50.427
(<r²>)^1/2	7.101

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)