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 B1B95/6-311G**

	hartrees
Energy at 0K	-133.917187
Energy at 298.15K	-133.922660
HF Energy	-133.917187
Nuclear repulsion energy	71.142447

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3335	0.81
2	A'	3158	3032	12.09
3	A'	3044	2922	10.42
4	A'	3003	2883	72.59
5	A'	1753	1683	72.82
6	A'	1465	1406	16.56
7	A'	1437	1380	22.72
8	A'	1378	1323	13.91
9	A'	1272	1221	33.34
10	A'	1059	1017	30.38
11	A'	930	893	7.00
12	A'	485	465	17.24
13	A"	3104	2981	15.52
14	A"	1472	1414	10.67
15	A"	1133	1088	6.92
16	A"	1072	1030	12.09
17	A"	682	655	54.71
18	A"	199	191	0.98

Unscaled Zero Point Vibrational Energy (zpe) 15059.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 14458.2 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 B1B95/6-311G**

A	B	C
1.79500	0.32941	0.29339

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.633	0.000
C2	0.000	0.448	0.000
N3	1.237	0.184	0.000
H4	-0.540	-1.606	0.000
H5	-1.673	-0.548	0.878
H6	-1.673	-0.548	-0.878
H7	-0.393	1.474	0.000
H8	1.784	1.046	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4915	2.4078	1.0884	1.0933	1.0933	2.2006	3.2740
C2	1.4915		1.2653	2.1243	2.1361	2.1361	1.0990	1.8809
N3	2.4078	1.2653		2.5232	3.1272	3.1272	2.0796	1.0199
H4	1.0884	2.1243	2.5232		1.7818	1.7818	3.0841	3.5260
H5	1.0933	2.1361	3.1272	1.7818		1.7561	2.5492	3.9064
H6	1.0933	2.1361	3.1272	1.7818	1.7561		2.5492	3.9064
H7	2.2006	1.0990	2.0796	3.0841	2.5492	2.5492		2.2188
H8	3.2740	1.8809	1.0199	3.5260	3.9064	3.9064	2.2188

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.500	C1	C2	H7	115.480
C2	C1	H4	109.872	C2	C1	H5	110.519
C2	C1	H6	110.519	C2	N3	H8	110.325
N3	C2	H7	123.021	H4	C1	H5	109.513
H4	C1	H6	109.513	H5	C1	H6	106.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.338
2	C	-0.014
3	N	-0.324
4	H	0.142
5	H	0.133
6	H	0.133
7	H	0.091
8	H	0.176

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

	x	y	z	Total
	-1.385	1.395	0.000	1.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.603	2.467	0.000
y	2.467	-17.687	0.000
z	0.000	0.000	-19.671

Traceless
	x	y	z
x	-0.924	2.467	0.000
y	2.467	1.950	0.000
z	0.000	0.000	-1.026

Polar
3z²-r²	-2.052
x²-y²	-1.916
xy	2.467
xz	0.000
yz	0.000

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

	x	y	z
x	5.898	0.333	0.000
y	0.333	4.443	0.000
z	0.000	0.000	3.119

<r²> (average value of r²) Å²

<r²>	49.976
(<r²>)^1/2	7.069

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-133.914543
Energy at 298.15K	-133.919993
HF Energy	-133.914543
Nuclear repulsion energy	71.146541

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3306	4.95
2	A'	3143	3018	26.80
3	A'	3081	2958	31.23
4	A'	3048	2927	9.31
5	A'	1763	1693	73.23
6	A'	1477	1418	27.54
7	A'	1435	1378	22.40
8	A'	1389	1334	9.37
9	A'	1284	1233	57.84
10	A'	1070	1027	19.03
11	A'	917	880	4.49
12	A'	487	468	7.81
13	A"	3117	2993	11.84
14	A"	1471	1413	11.14
15	A"	1158	1111	47.53
16	A"	1075	1032	9.28
17	A"	693	665	7.50
18	A"	176	169	0.73

Unscaled Zero Point Vibrational Energy (zpe) 15113.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 14510.0 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 B1B95/6-311G**

A	B	C
1.70231	0.33030	0.29144

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.013	-0.621	0.000
C2	0.000	0.479	0.000
N3	1.259	0.379	0.000
H4	-0.538	-1.602	0.000
H5	-1.660	-0.542	0.877
H6	-1.660	-0.542	-0.877
H7	-0.408	1.494	0.000
H8	1.530	-0.607	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4956	2.4826	1.0902	1.0923	1.0923	2.1998	2.5433
C2	1.4956		1.2633	2.1496	2.1373	2.1373	1.0935	1.8765
N3	2.4826	1.2633		2.6743	3.1842	3.1842	2.0057	1.0222
H4	1.0902	2.1496	2.6743		1.7751	1.7751	3.0986	2.2947
H5	1.0923	2.1373	3.1842	1.7751		1.7533	2.5462	3.3090
H6	1.0923	2.1373	3.1842	1.7751	1.7533		2.5462	3.3090
H7	2.1998	1.0935	2.0057	3.0986	2.5462	2.5462		2.8582
H8	2.5433	1.8765	1.0222	2.2947	3.3090	3.3090	2.8582

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.073	C1	C2	H7	115.464
C2	C1	H4	111.502	C2	C1	H5	110.381
C2	C1	H6	110.381	C2	N3	H8	109.929
N3	C2	H7	116.463	H4	C1	H5	108.844
H4	C1	H6	108.844	H5	C1	H6	106.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.349
2	C	-0.012
3	N	-0.321
4	H	0.120
5	H	0.141
6	H	0.141
7	H	0.120
8	H	0.161

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

	x	y	z	Total
	-1.990	-1.429	0.000	2.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.103	-3.166	0.000
y	-3.166	-18.864	0.000
z	0.000	0.000	-19.614

Traceless
	x	y	z
x	-1.864	-3.166	0.000
y	-3.166	1.494	0.000
z	0.000	0.000	0.369

Polar
3z²-r²	0.738
x²-y²	-2.239
xy	-3.166
xz	0.000
yz	0.000

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

	x	y	z
x	5.720	-0.047	0.000
y	-0.047	4.383	0.000
z	0.000	0.000	3.098

<r²> (average value of r²) Å²

<r²>	49.959
(<r²>)^1/2	7.068

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)