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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-133.811263
Energy at 298.15K	-133.816683
HF Energy	-133.811263
Nuclear repulsion energy	70.553040

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3318	3.40
2	A'	3074	3046	12.01
3	A'	2963	2936	9.29
4	A'	2897	2871	84.33
5	A'	1678	1663	66.28
6	A'	1418	1405	17.12
7	A'	1388	1375	20.07
8	A'	1331	1319	17.29
9	A'	1237	1226	35.42
10	A'	1026	1017	31.15
11	A'	904	896	7.46
12	A'	476	471	16.00
13	A"	3019	2992	13.81
14	A"	1426	1413	10.86
15	A"	1088	1078	6.92
16	A"	1039	1030	10.40
17	A"	661	655	53.00
18	A"	197	196	0.57

Unscaled Zero Point Vibrational Energy (zpe) 14585.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14453.2 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 PBEPBE/6-311G**

A	B	C
1.76002	0.32477	0.28901

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.633	0.000
C2	0.000	0.452	0.000
N3	1.249	0.179	0.000
H4	-0.548	-1.617	0.000
H5	-1.689	-0.545	0.885
H6	-1.689	-0.545	-0.885
H7	-0.401	1.487	0.000
H8	1.799	1.051	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4998	2.4248	1.0981	1.1031	1.1031	2.2133	3.2977
C2	1.4998		1.2782	2.1401	2.1515	2.1515	1.1105	1.8966
N3	2.4248	1.2782		2.5410	3.1525	3.1525	2.1055	1.0311
H4	1.0981	2.1401	2.5410		1.7979	1.7979	3.1078	3.5540
H5	1.1031	2.1515	3.1525	1.7979		1.7691	2.5636	3.9370
H6	1.1031	2.1515	3.1525	1.7979	1.7691		2.5636	3.9370
H7	2.2133	1.1105	2.1055	3.1078	2.5636	2.5636		2.2433
H8	3.2977	1.8966	1.0311	3.5540	3.9370	3.9370	2.2433

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.372	C1	C2	H7	115.154
C2	C1	H4	109.969	C2	C1	H5	110.570
C2	C1	H6	110.570	C2	N3	H8	109.968
N3	C2	H7	123.474	H4	C1	H5	109.528
H4	C1	H6	109.528	H5	C1	H6	106.615

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.333
2	C	-0.027
3	N	-0.301
4	H	0.138
5	H	0.134
6	H	0.134
7	H	0.086
8	H	0.170

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

	x	y	z	Total
	-1.346	1.338	0.000	1.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.694	2.478	0.000
y	2.478	-17.967	0.000
z	0.000	0.000	-19.838

Traceless
	x	y	z
x	-0.792	2.478	0.000
y	2.478	1.800	0.000
z	0.000	0.000	-1.008

Polar
3z²-r²	-2.015
x²-y²	-1.728
xy	2.478
xz	0.000
yz	0.000

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

	x	y	z
x	6.156	0.380	0.000
y	0.380	4.707	0.000
z	0.000	0.000	3.205

<r²> (average value of r²) Å²

<r²>	50.675
(<r²>)^1/2	7.119

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-133.810292
Energy at 298.15K	-133.815674
HF Energy	-133.810292
Nuclear repulsion energy	70.444311

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3264	11.28
2	A'	3049	3021	25.62
3	A'	2977	2950	33.34
4	A'	2956	2929	10.12
5	A'	1673	1658	63.46
6	A'	1426	1413	28.66
7	A'	1387	1374	23.51
8	A'	1337	1324	12.25
9	A'	1244	1233	57.84
10	A'	1034	1025	16.03
11	A'	883	875	5.86
12	A'	475	471	6.70
13	A"	3020	2992	10.86
14	A"	1420	1407	11.23
15	A"	1113	1103	47.27
16	A"	1033	1023	6.70
17	A"	665	659	5.41
18	A"	171	169	0.93

Unscaled Zero Point Vibrational Energy (zpe) 14577.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14445.1 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 PBEPBE/6-311G**

A	B	C
1.67996	0.32330	0.28559

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.624	0.000
C2	0.000	0.480	0.000
N3	1.274	0.383	0.000
H4	-0.549	-1.617	0.000
H5	-1.679	-0.543	0.884
H6	-1.679	-0.543	-0.884
H7	-0.411	1.505	0.000
H8	1.545	-0.617	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5057	2.5096	1.1007	1.1032	1.1032	2.2158	2.5691
C2	1.5057		1.2781	2.1668	2.1558	2.1558	1.1048	1.8943
N3	2.5096	1.2781		2.7058	3.2192	3.2192	2.0248	1.0355
H4	1.1007	2.1668	2.7058		1.7924	1.7924	3.1248	2.3199
H5	1.1032	2.1558	3.2192	1.7924		1.7680	2.5661	3.3439
H6	1.1032	2.1558	3.2192	1.7924	1.7680		2.5661	3.3439
H7	2.2158	1.1048	2.0248	3.1248	2.5661	2.5661		2.8857
H8	2.5691	1.8943	1.0355	2.3199	3.3439	3.3439	2.8857

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.529	C1	C2	H7	115.298
C2	C1	H4	111.525	C2	C1	H5	110.492
C2	C1	H6	110.492	C2	N3	H8	109.472
N3	C2	H7	116.173	H4	C1	H5	108.836
H4	C1	H6	108.836	H5	C1	H6	106.508

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.344
2	C	-0.030
3	N	-0.296
4	H	0.118
5	H	0.140
6	H	0.140
7	H	0.117
8	H	0.154

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

	x	y	z	Total
	-1.939	-1.396	0.000	2.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.218	-3.072	0.000
y	-3.072	-19.086	0.000
z	0.000	0.000	-19.803

Traceless
	x	y	z
x	-1.774	-3.072	0.000
y	-3.072	1.425	0.000
z	0.000	0.000	0.349

Polar
3z²-r²	0.699
x²-y²	-2.132
xy	-3.072
xz	0.000
yz	0.000

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

	x	y	z
x	6.009	0.007	0.000
y	0.007	4.647	0.000
z	0.000	0.000	3.197

<r²> (average value of r²) Å²

<r²>	50.830
(<r²>)^1/2	7.130

All results from a given calculation for CH₃CHNH (ethanimine)

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

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)