CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

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

	hartrees
Energy at 0K	-133.788358
Energy at 298.15K	-133.793745
HF Energy	-133.788358
Nuclear repulsion energy	70.376614

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3329	3.14
2	A'	3089	3054	8.70
3	A'	2972	2938	9.64
4	A'	2922	2889	77.25
5	A'	1676	1657	83.41
6	A'	1422	1405	21.14
7	A'	1385	1369	11.66
8	A'	1337	1321	15.36
9	A'	1232	1218	30.47
10	A'	1024	1012	32.53
11	A'	907	897	7.16
12	A'	475	469	18.27
13	A"	3034	3000	9.88
14	A"	1430	1414	13.11
15	A"	1077	1065	3.70
16	A"	1036	1024	13.53
17	A"	658	651	63.90
18	A"	185	182	1.23

Unscaled Zero Point Vibrational Energy (zpe) 14614.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 14447.6 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 PBEPBE/6-31+G**

A	B	C
1.75767	0.32274	0.28738

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.042	-0.629	0.000
C2	0.000	0.450	0.000
N3	1.255	0.175	0.000
H4	-0.565	-1.621	0.000
H5	-1.695	-0.534	0.886
H6	-1.695	-0.534	-0.886
H7	-0.390	1.491	0.000
H8	1.811	1.044	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5000	2.4329	1.1002	1.1049	1.1049	2.2181	3.3072
C2	1.5000		1.2846	2.1469	2.1510	2.1510	1.1114	1.9060
N3	2.4329	1.2846		2.5567	3.1604	3.1604	2.1064	1.0321
H4	1.1002	2.1469	2.5567		1.8007	1.8007	3.1169	3.5706
H5	1.1049	2.1510	3.1604	1.8007		1.7716	2.5670	3.9457
H6	1.1049	2.1510	3.1604	1.8007	1.7716		2.5670	3.9457
H7	2.2181	1.1114	2.1064	3.1169	2.5670	2.5670		2.2458
H8	3.3072	1.9060	1.0321	3.5706	3.9457	3.9457	2.2458

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.594	C1	C2	H7	115.492
C2	C1	H4	110.369	C2	C1	H5	110.410
C2	C1	H6	110.410	C2	N3	H8	110.237
N3	C2	H7	122.914	H4	C1	H5	109.492
H4	C1	H6	109.492	H5	C1	H6	106.589

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.508
2	C	-0.075
3	N	-0.372
4	H	0.200
5	H	0.183
6	H	0.183
7	H	0.132
8	H	0.256

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

	x	y	z	Total
	-1.579	1.470	0.000	2.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.188	2.855	0.000
y	2.855	-18.146	0.000
z	0.000	0.000	-20.285

Traceless
	x	y	z
x	-0.972	2.855	0.000
y	2.855	2.090	0.000
z	0.000	0.000	-1.118

Polar
3z²-r²	-2.235
x²-y²	-2.041
xy	2.855
xz	0.000
yz	0.000

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

	x	y	z
x	6.666	0.205	0.000
y	0.205	4.942	0.000
z	0.000	0.000	3.717

<r²> (average value of r²) Å²

<r²>	51.117
(<r²>)^1/2	7.150

Conformer 2 (CS NH down)

Jump to S1C1

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

	hartrees
Energy at 0K	-133.787319
Energy at 298.15K	-133.792696
HF Energy	-133.787319
Nuclear repulsion energy	70.285536

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3280	9.83
2	A'	3066	3031	22.73
3	A'	3010	2976	27.88
4	A'	2967	2933	9.15
5	A'	1673	1654	78.73
6	A'	1431	1415	31.53
7	A'	1385	1369	19.10
8	A'	1344	1329	11.12
9	A'	1234	1220	46.53
10	A'	1035	1023	17.85
11	A'	886	876	6.27
12	A'	478	473	7.77
13	A"	3037	3003	7.18
14	A"	1424	1408	12.61
15	A"	1105	1093	49.73
16	A"	1031	1019	8.13
17	A"	665	657	7.45
18	A"	174	172	0.72

Unscaled Zero Point Vibrational Energy (zpe) 14631.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 14465.0 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 PBEPBE/6-31+G**

A	B	C
1.67001	0.32203	0.28438

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.620	0.000
C2	0.000	0.481	0.000
N3	1.280	0.376	0.000
H4	-0.559	-1.617	0.000
H5	-1.684	-0.535	0.886
H6	-1.684	-0.535	-0.886
H7	-0.403	1.510	0.000
H8	1.548	-0.624	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5074	2.5147	1.1024	1.1048	1.1048	2.2204	2.5770
C2	1.5074		1.2839	2.1719	2.1570	2.1570	1.1050	1.9019
N3	2.5147	1.2839		2.7125	3.2245	3.2245	2.0290	1.0358
H4	1.1024	2.1719	2.7125		1.7947	1.7947	3.1314	2.3296
H5	1.1048	2.1570	3.2245	1.7947		1.7717	2.5704	3.3521
H6	1.1048	2.1570	3.2245	1.7947	1.7717		2.5704	3.3521
H7	2.2204	1.1050	2.0290	3.1314	2.5704	2.5704		2.8915
H8	2.5770	1.9019	1.0358	2.3296	3.3521	3.3521	2.8915

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.378	C1	C2	H7	115.544
C2	C1	H4	111.714	C2	C1	H5	110.376
C2	C1	H6	110.376	C2	N3	H8	109.689
N3	C2	H7	116.078	H4	C1	H5	108.805
H4	C1	H6	108.805	H5	C1	H6	106.611

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.615
2	C	0.041
3	N	-0.364
4	H	0.169
5	H	0.191
6	H	0.191
7	H	0.149
8	H	0.239

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

	x	y	z	Total
	-2.218	-1.563	0.000	2.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.894	-3.455	0.000
y	-3.455	-19.353	0.000
z	0.000	0.000	-20.198

Traceless
	x	y	z
x	-2.119	-3.455	0.000
y	-3.455	1.693	0.000
z	0.000	0.000	0.426

Polar
3z²-r²	0.851
x²-y²	-2.541
xy	-3.455
xz	0.000
yz	0.000

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

	x	y	z
x	6.604	0.203	0.000
y	0.203	4.900	0.000
z	0.000	0.000	3.685

<r²> (average value of r²) Å²

<r²>	51.268
(<r²>)^1/2	7.160

All results from a given calculation for CH₃CHNH (ethanimine)

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

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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: PBEPBE/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)