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/6-31+G**

	hartrees
Energy at 0K	-133.969985
Energy at 298.15K	-133.975430
HF Energy	-133.969985
Nuclear repulsion energy	70.717286

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3334	1.90
2	A'	3146	3033	11.07
3	A'	3033	2925	14.35
4	A'	3006	2898	66.86
5	A'	1729	1667	86.75
6	A'	1474	1421	18.71
7	A'	1435	1384	15.14
8	A'	1392	1342	12.47
9	A'	1271	1225	29.12
10	A'	1058	1020	30.18
11	A'	925	892	8.30
12	A'	489	472	18.89
13	A"	3087	2976	14.55
14	A"	1482	1429	11.71
15	A"	1122	1082	3.12
16	A"	1074	1035	15.99
17	A"	681	656	63.15
18	A"	185	178	1.88

Unscaled Zero Point Vibrational Energy (zpe) 15022.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 14484.3 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/6-31+G**

A	B	C
1.78646	0.32437	0.28926

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.037	-0.635	0.000
C2	0.000	0.448	0.000
N3	1.248	0.186	0.000
H4	-0.559	-1.617	0.000
H5	-1.684	-0.544	0.881
H6	-1.684	-0.544	-0.881
H7	-0.389	1.479	0.000
H8	1.802	1.046	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4994	2.4272	1.0924	1.0973	1.0973	2.2111	3.2988
C2	1.4994		1.2751	2.1401	2.1440	2.1440	1.1016	1.8982
N3	2.4272	1.2751		2.5526	3.1471	3.1471	2.0859	1.0234
H4	1.0924	2.1401	2.5526		1.7876	1.7876	3.1012	3.5592
H5	1.0973	2.1440	3.1471	1.7876		1.7621	2.5585	3.9312
H6	1.0973	2.1440	3.1471	1.7876	1.7621		2.5585	3.9312
H7	2.2111	1.1016	2.0859	3.1012	2.5585	2.5585		2.2327
H8	3.2988	1.8982	1.0234	3.5592	3.9312	3.9312	2.2327

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.845	C1	C2	H7	115.604
C2	C1	H4	110.343	C2	C1	H5	110.356
C2	C1	H6	110.356	C2	N3	H8	110.875
N3	C2	H7	122.551	H4	C1	H5	109.446
H4	C1	H6	109.446	H5	C1	H6	106.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.435
2	C	-0.029
3	N	-0.402
4	H	0.179
5	H	0.160
6	H	0.160
7	H	0.115
8	H	0.251

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

	x	y	z	Total
	-1.615	1.525	0.000	2.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.302	2.821	0.000
y	2.821	-18.033	0.000
z	0.000	0.000	-20.240

Traceless
	x	y	z
x	-1.165	2.821	0.000
y	2.821	2.238	0.000
z	0.000	0.000	-1.072

Polar
3z²-r²	-2.145
x²-y²	-2.269
xy	2.821
xz	0.000
yz	0.000

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

	x	y	z
x	6.411	0.176	0.000
y	0.176	4.685	0.000
z	0.000	0.000	3.623

<r²> (average value of r²) Å²

<r²>	50.831
(<r²>)^1/2	7.130

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-133.968835
Energy at 298.15K	-133.974277
HF Energy	-133.968835
Nuclear repulsion energy	70.657555

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3292	6.27
2	A'	3121	3009	31.06
3	A'	3083	2973	22.43
4	A'	3029	2921	10.12
5	A'	1726	1664	84.95
6	A'	1483	1429	29.29
7	A'	1430	1379	17.77
8	A'	1400	1350	6.39
9	A'	1276	1230	51.88
10	A'	1066	1028	19.31
11	A'	908	875	4.34
12	A'	493	475	8.59
13	A"	3091	2980	10.87
14	A"	1476	1423	11.19
15	A"	1143	1102	47.83
16	A"	1073	1034	11.43
17	A"	692	667	10.58
18	A"	178	171	0.55

Unscaled Zero Point Vibrational Energy (zpe) 15039.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 14501.4 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/6-31+G**

A	B	C
1.68305	0.32521	0.28706

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.023	-0.622	0.000
C2	0.000	0.482	0.000
N3	1.270	0.377	0.000
H4	-0.552	-1.610	0.000
H5	-1.672	-0.541	0.881
H6	-1.672	-0.541	-0.881
H7	-0.404	1.501	0.000
H8	1.550	-0.611	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5060	2.5019	1.0947	1.0971	1.0971	2.2122	2.5736
C2	1.5060		1.2745	2.1643	2.1491	2.1491	1.0961	1.8967
N3	2.5019	1.2745		2.6963	3.2056	3.2056	2.0165	1.0267
H4	1.0947	2.1643	2.6963		1.7821	1.7821	3.1151	2.3277
H5	1.0971	2.1491	3.2056	1.7821		1.7617	2.5599	3.3414
H6	1.0971	2.1491	3.2056	1.7821	1.7617		2.5599	3.3414
H7	2.2122	1.0961	2.0165	3.1151	2.5599	2.5599		2.8773
H8	2.5736	1.8967	1.0267	2.3277	3.3414	3.3414	2.8773

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.078	C1	C2	H7	115.558
C2	C1	H4	111.671	C2	C1	H5	110.312
C2	C1	H6	110.312	C2	N3	H8	110.562
N3	C2	H7	116.364	H4	C1	H5	108.793
H4	C1	H6	108.793	H5	C1	H6	106.819

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.532
2	C	0.078
3	N	-0.398
4	H	0.148
5	H	0.169
6	H	0.169
7	H	0.131
8	H	0.236

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

	x	y	z	Total
	-2.246	-1.578	0.000	2.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.945	-3.549	0.000
y	-3.549	-19.349	0.000
z	0.000	0.000	-20.151

Traceless
	x	y	z
x	-2.195	-3.549	0.000
y	-3.549	1.699	0.000
z	0.000	0.000	0.496

Polar
3z²-r²	0.993
x²-y²	-2.596
xy	-3.549
xz	0.000
yz	0.000

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

	x	y	z
x	6.339	0.121	0.000
y	0.121	4.658	0.000
z	0.000	0.000	3.589

<r²> (average value of r²) Å²

<r²>	50.906
(<r²>)^1/2	7.135

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/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: B3LYP/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)