CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-133.799734
Energy at 298.15K	-133.805181
HF Energy	-133.799734
Nuclear repulsion energy	70.877470

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3313	4.13
2	A'	3156	3015	22.49
3	A'	3109	2970	23.89
4	A'	3054	2918	7.86
5	A'	1761	1682	85.69
6	A'	1478	1412	30.58
7	A'	1431	1367	19.55
8	A'	1395	1333	9.26
9	A'	1275	1218	48.51
10	A'	1070	1023	21.69
11	A'	921	880	4.89
12	A'	494	472	8.64
13	A"	3130	2990	6.96
14	A"	1471	1406	12.88
15	A"	1149	1098	51.14
16	A"	1073	1025	11.60
17	A"	693	662	9.55
18	A"	177	169	0.60

Unscaled Zero Point Vibrational Energy (zpe) 15152.7 cm^-1
Scaled (by 0.9553) 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 PBE1PBE/6-31+G**

A	B	C
1.68962	0.32787	0.28930

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	-0.618	0.000
C2	0.000	0.480	0.000
N3	1.266	0.374	0.000
H4	-0.549	-1.607	0.000
H5	-1.668	-0.535	0.880
H6	-1.668	-0.535	-0.880
H7	-0.403	1.500	0.000
H8	1.540	-0.613	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4986	2.4915	1.0942	1.0963	1.0963	2.2060	2.5587
C2	1.4986		1.2706	2.1582	2.1418	2.1418	1.0962	1.8882
N3	2.4915	1.2706		2.6871	3.1952	3.1952	2.0132	1.0242
H4	1.0942	2.1582	2.6871		1.7811	1.7811	3.1099	2.3134
H5	1.0963	2.1418	3.1952	1.7811		1.7601	2.5527	3.3267
H6	1.0963	2.1418	3.1952	1.7811	1.7601		2.5527	3.3267
H7	2.2060	1.0962	2.0132	3.1099	2.5527	2.5527		2.8700
H8	2.5587	1.8882	1.0242	2.3134	3.3267	3.3267	2.8700

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.054	C1	C2	H7	115.584
C2	C1	H4	111.735	C2	C1	H5	110.294
C2	C1	H6	110.294	C2	N3	H8	110.276
N3	C2	H7	116.362	H4	C1	H5	108.797
H4	C1	H6	108.797	H5	C1	H6	106.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.611
2	C	0.053
3	N	-0.392
4	H	0.169
5	H	0.191
6	H	0.191
7	H	0.154
8	H	0.245

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

	x	y	z	Total
	-2.255	-1.593	0.000	2.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.702	-3.541	0.000
y	-3.541	-19.114	0.000
z	0.000	0.000	-20.018

Traceless
	x	y	z
x	-2.136	-3.541	0.000
y	-3.541	1.746	0.000
z	0.000	0.000	0.390

Polar
3z²-r²	0.780
x²-y²	-2.588
xy	-3.541
xz	0.000
yz	0.000

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

	x	y	z
x	6.229	0.104	0.000
y	0.104	4.576	0.000
z	0.000	0.000	3.520

<r²> (average value of r²) Å²

<r²>	50.503
(<r²>)^1/2	7.107

	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/6-31+G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)