CCCBDB calculation results Page

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

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-133.030064
Energy at 298.15K	-133.035510
HF Energy	-133.030064
Nuclear repulsion energy	70.064223

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3133	24.27
2	A'	3093	3065	7.98
3	A'	2975	2948	7.56
4	A'	2899	2873	74.61
5	A'	1648	1633	28.53
6	A'	1483	1470	11.74
7	A'	1396	1383	14.59
8	A'	1370	1357	31.95
9	A'	1261	1249	63.12
10	A'	1041	1032	28.27
11	A'	905	897	13.19
12	A'	475	471	15.82
13	A"	3031	3003	11.83
14	A"	1500	1486	13.12
15	A"	1099	1089	5.99
16	A"	1075	1065	5.97
17	A"	680	674	74.32
18	A"	201	199	0.22

Unscaled Zero Point Vibrational Energy (zpe) 14646.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14513.2 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/3-21G

A	B	C
1.72045	0.32180	0.28584

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.049	-0.624	0.000
C2	0.000	0.463	0.000
N3	1.256	0.161	0.000
H4	-0.546	-1.603	0.000
H5	-1.697	-0.536	0.892
H6	-1.697	-0.536	-0.892
H7	-0.413	1.493	0.000
H8	1.857	1.023	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5104	2.4349	1.1008	1.1064	1.1064	2.2110	3.3400
C2	1.5104		1.2913	2.1367	2.1622	2.1622	1.1103	1.9395
N3	2.4349	1.2913		2.5218	3.1630	3.1630	2.1348	1.0503
H4	1.1008	2.1367	2.5218		1.8057	1.8057	3.0994	3.5592
H5	1.1064	2.1622	3.1630	1.8057		1.7841	2.5625	3.9824
H6	1.1064	2.1622	3.1630	1.8057	1.7841		2.5625	3.9824
H7	2.2110	1.1103	2.1348	3.0994	2.5625	2.5625		2.3178
H8	3.3400	1.9395	1.0503	3.5592	3.9824	3.9824	2.3178

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.502	C1	C2	H7	114.193
C2	C1	H4	108.810	C2	C1	H5	110.487
C2	C1	H6	110.487	C2	N3	H8	111.429
N3	C2	H7	125.305	H4	C1	H5	109.788
H4	C1	H6	109.788	H5	C1	H6	107.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.648
2	C	0.041
3	N	-0.496
4	H	0.236
5	H	0.220
6	H	0.220
7	H	0.175
8	H	0.252

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

	x	y	z	Total
	-1.151	1.435	0.000	1.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.972	2.704	0.000
y	2.704	-17.790	0.000
z	0.000	0.000	-19.663

Traceless
	x	y	z
x	-0.245	2.704	0.000
y	2.704	1.527	0.000
z	0.000	0.000	-1.282

Polar
3z²-r²	-2.564
x²-y²	-1.181
xy	2.704
xz	0.000
yz	0.000

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

	x	y	z
x	5.497	0.401	0.000
y	0.401	3.917	0.000
z	0.000	0.000	2.431

<r²> (average value of r²) Å²

<r²>	50.884
(<r²>)^1/2	7.133

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-133.030372
Energy at 298.15K	-133.035756
HF Energy	-133.030372
Nuclear repulsion energy	69.845416

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3087	39.66
2	A'	3061	3033	20.75
3	A'	3006	2979	23.56
4	A'	2967	2940	7.31
5	A'	1633	1618	18.22
6	A'	1489	1475	27.41
7	A'	1406	1393	18.31
8	A'	1390	1378	24.25
9	A'	1260	1249	95.99
10	A'	1049	1039	23.51
11	A'	875	867	4.57
12	A'	473	469	5.98
13	A"	3029	3002	8.60
14	A"	1492	1478	11.89
15	A"	1130	1119	54.68
16	A"	1067	1057	8.82
17	A"	680	673	3.94
18	A"	163	162	2.03

Unscaled Zero Point Vibrational Energy (zpe) 14641.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14508.1 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/3-21G

A	B	C
1.67064	0.31615	0.27996

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.627	0.000
C2	0.000	0.478	0.000
N3	1.287	0.388	0.000
H4	-0.564	-1.623	0.000
H5	-1.691	-0.540	0.891
H6	-1.691	-0.540	-0.891
H7	-0.420	1.498	0.000
H8	1.595	-0.621	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5175	2.5388	1.1041	1.1067	1.1067	2.2132	2.6346
C2	1.5175		1.2905	2.1754	2.1656	2.1656	1.1028	1.9369
N3	2.5388	1.2905		2.7327	3.2441	3.2441	2.0369	1.0545
H4	1.1041	2.1754	2.7327		1.7993	1.7993	3.1240	2.3793
H5	1.1067	2.1656	3.2441	1.7993		1.7815	2.5614	3.4052
H6	1.1067	2.1656	3.2441	1.7993	1.7815		2.5614	3.4052
H7	2.2132	1.1028	2.0369	3.1240	2.5614	2.5614		2.9241
H8	2.6346	1.9369	1.0545	2.3793	3.4052	3.4052	2.9241

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	129.226	C1	C2	H7	114.335
C2	C1	H4	111.178	C2	C1	H5	110.238
C2	C1	H6	110.238	C2	N3	H8	110.972
N3	C2	H7	116.438	H4	C1	H5	108.948
H4	C1	H6	108.948	H5	C1	H6	107.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.669
2	C	0.042
3	N	-0.494
4	H	0.208
5	H	0.230
6	H	0.230
7	H	0.211
8	H	0.242

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

	x	y	z	Total
	-1.818	-1.524	0.000	2.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.722	-3.221	0.000
y	-3.221	-18.966	0.000
z	0.000	0.000	-19.646

Traceless
	x	y	z
x	-1.416	-3.221	0.000
y	-3.221	1.218	0.000
z	0.000	0.000	0.198

Polar
3z²-r²	0.396
x²-y²	-1.756
xy	-3.221
xz	0.000
yz	0.000

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

	x	y	z
x	5.297	-0.167	0.000
y	-0.167	3.947	0.000
z	0.000	0.000	2.425

<r²> (average value of r²) Å²

<r²>	51.414
(<r²>)^1/2	7.170

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)