CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/cc-pVTZ

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 PBEPBEultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-133.824036
Energy at 298.15K	-133.829427
HF Energy	-133.824036
Nuclear repulsion energy	70.597436

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3271	9.93
2	A'	3045	3024	22.35
3	A'	2973	2953	30.98
4	A'	2954	2934	8.60
5	A'	1669	1658	62.81
6	A'	1423	1413	28.26
7	A'	1381	1372	24.19
8	A'	1337	1328	10.49
9	A'	1239	1230	61.22
10	A'	1035	1027	17.27
11	A'	883	877	6.11
12	A'	473	469	6.49
13	A"	3014	2993	8.64
14	A"	1416	1406	9.32
15	A"	1106	1099	44.51
16	A"	1034	1027	6.95
17	A"	667	662	5.66
18	A"	177	176	0.60

Unscaled Zero Point Vibrational Energy (zpe) 14559.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 14458.9 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 PBEPBEultrafine/cc-pVTZ

A	B	C
1.68048	0.32536	0.28715

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.022	-0.620	0.000
C2	0.000	0.480	0.000
N3	1.272	0.377	0.000
H4	-0.548	-1.611	0.000
H5	-1.677	-0.537	0.882
H6	-1.677	-0.537	-0.882
H7	-0.408	1.505	0.000
H8	1.543	-0.620	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5016	2.5013	1.0987	1.1015	1.1015	2.2114	2.5651
C2	1.5016		1.2758	2.1614	2.1504	2.1504	1.1029	1.8949
N3	2.5013	1.2758		2.6949	3.2105	3.2105	2.0232	1.0336
H4	1.0987	2.1614	2.6949		1.7904	1.7904	3.1185	2.3134
H5	1.1015	2.1504	3.2105	1.7904		1.7642	2.5604	3.3392
H6	1.1015	2.1504	3.2105	1.7904	1.7642		2.5604	3.3392
H7	2.2114	1.1029	2.0232	3.1185	2.5604	2.5604		2.8847
H8	2.5651	1.8949	1.0336	2.3134	3.3392	3.3392	2.8847

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.282	C1	C2	H7	115.364
C2	C1	H4	111.504	C2	C1	H5	110.454
C2	C1	H6	110.454	C2	N3	H8	109.833
N3	C2	H7	116.353	H4	C1	H5	108.929
H4	C1	H6	108.929	H5	C1	H6	106.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.045
3	N	-0.225
4	H	0.090
5	H	0.104
6	H	0.104
7	H	0.106
8	H	0.122

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

	x	y	z	Total
	-1.972	-1.371	0.000	2.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.301	-3.013	0.000
y	-3.013	-19.124	0.000
z	0.000	0.000	-19.856

Traceless
	x	y	z
x	-1.811	-3.013	0.000
y	-3.013	1.455	0.000
z	0.000	0.000	0.356

Polar
3z²-r²	0.712
x²-y²	-2.177
xy	-3.013
xz	0.000
yz	0.000

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

	x	y	z
x	6.307	0.080	0.000
y	0.080	4.975	0.000
z	0.000	0.000	3.610

<r²> (average value of r²) Å²

<r²>	50.671
(<r²>)^1/2	7.118

	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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)