CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-133.043064
Energy at 298.15K	-133.048513
HF Energy	-133.043064
Nuclear repulsion energy	70.473513

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3149	19.23
2	A'	3151	3026	23.91
3	A'	3112	2989	19.65
4	A'	3056	2935	5.69
5	A'	1717	1649	25.88
6	A'	1534	1473	29.22
7	A'	1447	1389	12.07
8	A'	1442	1385	32.00
9	A'	1300	1249	99.33
10	A'	1083	1040	30.17
11	A'	911	875	3.25
12	A'	491	471	6.86
13	A"	3123	2999	6.98
14	A"	1536	1475	13.65
15	A"	1173	1126	59.98
16	A"	1112	1068	12.56
17	A"	712	684	5.67
18	A"	163	157	1.87

Unscaled Zero Point Vibrational Energy (zpe) 15170.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 14569.9 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 PBE1PBE/3-21G

A	B	C
1.68761	0.32256	0.28526

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.622	0.000
C2	0.000	0.479	0.000
N3	1.273	0.381	0.000
H4	-0.556	-1.610	0.000
H5	-1.675	-0.538	0.885
H6	-1.675	-0.538	-0.885
H7	-0.415	1.490	0.000
H8	1.590	-0.610	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5075	2.5118	1.0958	1.0980	1.0980	2.1999	2.6201
C2	1.5075		1.2767	2.1614	2.1500	2.1500	1.0929	1.9270
N3	2.5118	1.2767		2.7031	3.2121	3.2121	2.0195	1.0401
H4	1.0958	2.1614	2.7031		1.7845	1.7845	3.1032	2.3674
H5	1.0980	2.1500	3.2121	1.7845		1.7691	2.5464	3.3836
H6	1.0980	2.1500	3.2121	1.7845	1.7691		2.5464	3.3836
H7	2.1999	1.0929	2.0195	3.1032	2.5464	2.5464		2.9032
H8	2.6201	1.9270	1.0401	2.3674	3.3836	3.3836	2.9032

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.691	C1	C2	H7	114.609
C2	C1	H4	111.261	C2	C1	H5	110.215
C2	C1	H6	110.215	C2	N3	H8	112.154
N3	C2	H7	116.700	H4	C1	H5	108.859
H4	C1	H6	108.859	H5	C1	H6	107.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.711
2	C	0.051
3	N	-0.536
4	H	0.222
5	H	0.243
6	H	0.243
7	H	0.228
8	H	0.260

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

	x	y	z	Total
	-1.892	-1.587	0.000	2.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.800	-3.404	0.000
y	-3.404	-18.920	0.000
z	0.000	0.000	-19.639

Traceless
	x	y	z
x	-1.520	-3.404	0.000
y	-3.404	1.299	0.000
z	0.000	0.000	0.221

Polar
3z²-r²	0.443
x²-y²	-1.879
xy	-3.404
xz	0.000
yz	0.000

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

	x	y	z
x	5.123	-0.216	0.000
y	-0.216	3.770	0.000
z	0.000	0.000	2.375

<r²> (average value of r²) Å²

<r²>	50.727
(<r²>)^1/2	7.122

	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/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)