CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS NH down	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS NH down

¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-133.812731
Energy at 298.15K	-133.818174
HF Energy	-133.812731
Nuclear repulsion energy	70.997388

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3296	10.49
2	A'	3139	3008	31.95
3	A'	3086	2958	31.59
4	A'	3046	2919	10.51
5	A'	1764	1691	73.80
6	A'	1492	1430	32.48
7	A'	1443	1383	22.97
8	A'	1404	1345	11.13
9	A'	1298	1244	58.59
10	A'	1077	1032	20.06
11	A'	920	882	4.35
12	A'	494	473	7.88
13	A"	3113	2984	13.25
14	A"	1484	1423	12.84
15	A"	1162	1113	53.53
16	A"	1083	1038	9.13
17	A"	691	663	7.80
18	A"	170	163	0.83

Unscaled Zero Point Vibrational Energy (zpe) 15151.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 14522.8 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 PBE1PBE/6-311G*

A	B	C
1.70289	0.32833	0.28997

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.015	-0.623	0.000
C2	0.000	0.478	0.000
N3	1.262	0.383	0.000
H4	-0.545	-1.610	0.000
H5	-1.665	-0.546	0.878
H6	-1.665	-0.546	-0.878
H7	-0.409	1.495	0.000
H8	1.543	-0.601	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4973	2.4888	1.0933	1.0953	1.0953	2.2031	2.5581
C2	1.4973		1.2651	2.1576	2.1428	2.1428	1.0965	1.8829
N3	2.4888	1.2651		2.6895	3.1935	3.1935	2.0069	1.0236
H4	1.0933	2.1576	2.6895		1.7772	1.7772	3.1080	2.3186
H5	1.0953	2.1428	3.1935	1.7772		1.7561	2.5524	3.3266
H6	1.0953	2.1428	3.1935	1.7772	1.7561		2.5524	3.3266
H7	2.2031	1.0965	2.0069	3.1080	2.5524	2.5524		2.8645
H8	2.5581	1.8829	1.0236	2.3186	3.3266	3.3266	2.8645

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.375	C1	C2	H7	115.423
C2	C1	H4	111.842	C2	C1	H5	110.524
C2	C1	H6	110.524	C2	N3	H8	110.266
N3	C2	H7	116.202	H4	C1	H5	108.598
H4	C1	H6	108.598	H5	C1	H6	106.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.720
2	C	-0.004
3	N	-0.470
4	H	0.227
5	H	0.244
6	H	0.244
7	H	0.209
8	H	0.271

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

	x	y	z	Total
	-2.015	-1.497	0.000	2.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.224	-3.341	0.000
y	-3.341	-18.972	0.000
z	0.000	0.000	-19.772

Traceless
	x	y	z
x	-1.852	-3.341	0.000
y	-3.341	1.526	0.000
z	0.000	0.000	0.326

Polar
3z²-r²	0.652
x²-y²	-2.252
xy	-3.341
xz	0.000
yz	0.000

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

	x	y	z
x	5.696	-0.044	0.000
y	-0.044	4.319	0.000
z	0.000	0.000	3.021

<r²> (average value of r²) Å²

<r²>	50.247
(<r²>)^1/2	7.089

	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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)