CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-133.770538
Energy at 298.15K	-133.775918
HF Energy	-133.770538
Nuclear repulsion energy	70.266221

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3218	19.27
2	A'	3068	3017	25.19
3	A'	3011	2961	32.99
4	A'	2972	2923	9.00
5	A'	1690	1662	58.66
6	A'	1459	1435	26.55
7	A'	1405	1381	23.45
8	A'	1367	1345	7.31
9	A'	1259	1238	52.79
10	A'	1046	1028	18.09
11	A'	893	878	5.22
12	A'	477	469	6.42
13	A"	3038	2988	10.21
14	A"	1451	1427	8.91
15	A"	1119	1100	43.42
16	A"	1046	1029	9.24
17	A"	664	653	6.58
18	A"	176	173	1.12

Unscaled Zero Point Vibrational Energy (zpe) 14704.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 14461.9 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/6-31G*

A	B	C
1.67696	0.32131	0.28403

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.624	0.000
C2	0.000	0.479	0.000
N3	1.279	0.384	0.000
H4	-0.554	-1.620	0.000
H5	-1.684	-0.543	0.886
H6	-1.684	-0.543	-0.886
H7	-0.410	1.506	0.000
H8	1.547	-0.620	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5078	2.5176	1.1034	1.1058	1.1058	2.2180	2.5751
C2	1.5078		1.2826	2.1713	2.1604	2.1604	1.1060	1.8976
N3	2.5176	1.2826		2.7161	3.2290	3.2290	2.0282	1.0387
H4	1.1034	2.1713	2.7161		1.7956	1.7956	3.1299	2.3272
H5	1.1058	2.1604	3.2290	1.7956		1.7724	2.5705	3.3517
H6	1.1058	2.1604	3.2290	1.7956	1.7724		2.5705	3.3517
H7	2.2180	1.1060	2.0282	3.1299	2.5705	2.5705		2.8898
H8	2.5751	1.8976	1.0387	2.3272	3.3517	3.3517	2.8898

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.724	C1	C2	H7	115.245
C2	C1	H4	111.574	C2	C1	H5	110.553
C2	C1	H6	110.553	C2	N3	H8	109.211
N3	C2	H7	116.032	H4	C1	H5	108.739
H4	C1	H6	108.739	H5	C1	H6	106.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.536
2	C	0.062
3	N	-0.485
4	H	0.167
5	H	0.185
6	H	0.185
7	H	0.149
8	H	0.273

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

	x	y	z	Total
	-1.960	-1.442	0.000	2.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.874	-3.051	0.000
y	-3.051	-18.802	0.000
z	0.000	0.000	-19.507

Traceless
	x	y	z
x	-1.719	-3.051	0.000
y	-3.051	1.388	0.000
z	0.000	0.000	0.331

Polar
3z²-r²	0.662
x²-y²	-2.072
xy	-3.051
xz	0.000
yz	0.000

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

	x	y	z
x	5.620	-0.073	0.000
y	-0.073	4.269	0.000
z	0.000	0.000	2.751

<r²> (average value of r²) Å²

<r²>	50.841
(<r²>)^1/2	7.130

	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/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)