CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/6-311G*

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

Geometric Data calculated at TPSSh/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-133.986482
Energy at 298.15K	-133.991908
HF Energy	-133.986482
Nuclear repulsion energy	70.715548

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 TPSSh/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3240	18.30
2	A'	3108	2993	45.05
3	A'	3064	2951	31.09
4	A'	3020	2909	14.84
5	A'	1718	1655	67.07
6	A'	1506	1451	29.53
7	A'	1446	1392	21.97
8	A'	1411	1359	6.60
9	A'	1297	1249	59.32
10	A'	1072	1033	17.94
11	A'	904	870	4.03
12	A'	481	463	8.13
13	A"	3078	2965	20.58
14	A"	1500	1445	9.93
15	A"	1160	1117	51.87
16	A"	1082	1042	6.43
17	A"	682	657	8.05
18	A"	172	165	0.73

Unscaled Zero Point Vibrational Energy (zpe) 15031.5 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 14478.3 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 TPSSh/6-311G*

A	B	C
1.69445	0.32503	0.28719

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.022	-0.626	0.000
C2	0.000	0.480	0.000
N3	1.268	0.384	0.000
H4	-0.549	-1.612	0.000
H5	-1.671	-0.547	0.879
H6	-1.671	-0.547	-0.879
H7	-0.407	1.497	0.000
H8	1.549	-0.604	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5056	2.5027	1.0934	1.0958	1.0958	2.2106	2.5705
C2	1.5056		1.2719	2.1630	2.1494	2.1494	1.0957	1.8907
N3	2.5027	1.2719		2.6997	3.2061	3.2061	2.0112	1.0277
H4	1.0934	2.1630	2.6997		1.7790	1.7790	3.1127	2.3275
H5	1.0958	2.1494	3.2061	1.7790		1.7583	2.5596	3.3381
H6	1.0958	2.1494	3.2061	1.7790	1.7583		2.5596	3.3381
H7	2.2106	1.0957	2.0112	3.1127	2.5596	2.5596		2.8708
H8	2.5705	1.8907	1.0277	2.3275	3.3381	3.3381	2.8708

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.406	C1	C2	H7	115.481
C2	C1	H4	111.681	C2	C1	H5	110.445
C2	C1	H6	110.445	C2	N3	H8	110.164
N3	C2	H7	116.112	H4	C1	H5	108.708
H4	C1	H6	108.708	H5	C1	H6	106.701

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.655
2	C	0.011
3	N	-0.463
4	H	0.207
5	H	0.224
6	H	0.224
7	H	0.193
8	H	0.258

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

	x	y	z	Total
	-2.214	-1.532	0.000	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.777	-0.028	0.000
y	-0.028	4.384	0.000
z	0.000	0.000	3.035

<r²> (average value of r²) Å²

<r²>	50.573
(<r²>)^1/2	7.111

	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: TPSSh/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)