CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G(2df,p)

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 HSEh1PBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-133.808846
Energy at 298.15K	-133.814301
HF Energy	-133.808846
Nuclear repulsion energy	71.002784

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3303	3.79
2	A'	3149	3016	20.59
3	A'	3086	2956	28.03
4	A'	3046	2917	7.44
5	A'	1765	1690	66.29
6	A'	1472	1410	24.90
7	A'	1428	1368	23.23
8	A'	1386	1328	6.39
9	A'	1280	1226	58.30
10	A'	1069	1024	20.02
11	A'	918	879	5.12
12	A'	491	470	6.90
13	A"	3119	2987	8.16
14	A"	1466	1404	7.83
15	A"	1157	1109	38.88
16	A"	1074	1029	10.64
17	A"	691	662	7.63
18	A"	183	175	0.57

Unscaled Zero Point Vibrational Energy (zpe) 15114.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 14475.4 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 HSEh1PBE/6-31G(2df,p)

A	B	C
1.69524	0.32915	0.29041

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.014	-0.621	0.000
C2	0.000	0.480	0.000
N3	1.262	0.379	0.000
H4	-0.539	-1.606	0.000
H5	-1.665	-0.542	0.879
H6	-1.665	-0.542	-0.879
H7	-0.413	1.496	0.000
H8	1.534	-0.608	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4969	2.4864	1.0937	1.0961	1.0961	2.2008	2.5485
C2	1.4969		1.2661	2.1540	2.1421	2.1421	1.0968	1.8806
N3	2.4864	1.2661		2.6798	3.1919	3.1919	2.0132	1.0237
H4	1.0937	2.1540	2.6798		1.7810	1.7810	3.1043	2.3004
H5	1.0961	2.1421	3.1919	1.7810		1.7572	2.5484	3.3182
H6	1.0961	2.1421	3.1919	1.7810	1.7572		2.5484	3.3182
H7	2.2008	1.0968	2.0132	3.1043	2.5484	2.5484		2.8665
H8	2.5485	1.8806	1.0237	2.3004	3.3182	3.3182	2.8665

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.093	C1	C2	H7	115.231
C2	C1	H4	111.551	C2	C1	H5	110.448
C2	C1	H6	110.448	C2	N3	H8	109.978
N3	C2	H7	116.677	H4	C1	H5	108.844
H4	C1	H6	108.844	H5	C1	H6	106.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	0.065
3	N	-0.407
4	H	0.147
5	H	0.163
6	H	0.163
7	H	0.129
8	H	0.234

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

	x	y	z	Total
	-1.968	-1.375	0.000	2.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.738	-3.025	0.000
y	-3.025	-18.569	0.000
z	0.000	0.000	-19.352

Traceless
	x	y	z
x	-1.777	-3.025	0.000
y	-3.025	1.476	0.000
z	0.000	0.000	0.301

Polar
3z²-r²	0.603
x²-y²	-2.169
xy	-3.025
xz	0.000
yz	0.000

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

	x	y	z
x	5.527	-0.057	0.000
y	-0.057	4.278	0.000
z	0.000	0.000	3.032

<r²> (average value of r²) Å²

<r²>	49.913
(<r²>)^1/2	7.065

	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: HSEh1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)