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	-133.822254
Energy at 298.15K	-133.827702
HF Energy	-133.822254
Nuclear repulsion energy	71.018368

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'	3443	3303	4.48
2	A'	3137	3010	24.48
3	A'	3075	2950	29.79
4	A'	3041	2918	8.45
5	A'	1761	1689	73.34
6	A'	1472	1412	28.97
7	A'	1432	1374	22.57
8	A'	1386	1330	10.72
9	A'	1284	1232	57.52
10	A'	1070	1026	19.59
11	A'	917	880	4.75
12	A'	490	470	7.50
13	A"	3111	2985	10.32
14	A"	1466	1406	12.05
15	A"	1156	1109	48.49
16	A"	1074	1030	9.67
17	A"	693	665	7.20
18	A"	173	166	0.78

Unscaled Zero Point Vibrational Energy (zpe) 15089.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14477.0 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 PBE1PBE/6-311G**

A	B	C
1.69772	0.32908	0.29044

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	-0.622	0.000
C2	0.000	0.479	0.000
N3	1.262	0.380	0.000
H4	-0.540	-1.606	0.000
H5	-1.664	-0.542	0.879
H6	-1.664	-0.542	-0.879
H7	-0.410	1.496	0.000
H8	1.534	-0.607	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4972	2.4869	1.0932	1.0953	1.0953	2.2027	2.5488
C2	1.4972		1.2654	2.1541	2.1407	2.1407	1.0965	1.8797
N3	2.4869	1.2654		2.6813	3.1904	3.1904	2.0096	1.0240
H4	1.0932	2.1541	2.6813		1.7800	1.7800	3.1052	2.3018
H5	1.0953	2.1407	3.1904	1.7800		1.7577	2.5494	3.3169
H6	1.0953	2.1407	3.1904	1.7800	1.7577		2.5494	3.3169
H7	2.2027	1.0965	2.0096	3.1052	2.5494	2.5494		2.8639
H8	2.5488	1.8797	1.0240	2.3018	3.3169	3.3169	2.8639

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.178	C1	C2	H7	115.396
C2	C1	H4	111.570	C2	C1	H5	110.363
C2	C1	H6	110.363	C2	N3	H8	109.925
N3	C2	H7	116.426	H4	C1	H5	108.847
H4	C1	H6	108.847	H5	C1	H6	106.711

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.350
2	C	-0.012
3	N	-0.324
4	H	0.122
5	H	0.142
6	H	0.142
7	H	0.121
8	H	0.159

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

	x	y	z	Total
	-2.013	-1.443	0.000	2.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.143	-3.201	0.000
y	-3.201	-18.895	0.000
z	0.000	0.000	-19.673

Traceless
	x	y	z
x	-1.859	-3.201	0.000
y	-3.201	1.513	0.000
z	0.000	0.000	0.346

Polar
3z²-r²	0.692
x²-y²	-2.249
xy	-3.201
xz	0.000
yz	0.000

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

	x	y	z
x	5.754	-0.039	0.000
y	-0.039	4.395	0.000
z	0.000	0.000	3.110

<r²> (average value of r²) Å²

<r²>	50.124
(<r²>)^1/2	7.080

	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)