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/cc-pVDZ

	hartrees
Energy at 0K	-133.779119
Energy at 298.15K	-133.784535
HF Energy	-133.779119
Nuclear repulsion energy	70.284455

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3292	5.67
2	A'	3084	3067	8.53
3	A'	2964	2947	9.22
4	A'	2895	2879	83.10
5	A'	1686	1676	65.13
6	A'	1387	1378	14.92
7	A'	1377	1369	19.64
8	A'	1311	1303	11.04
9	A'	1226	1219	33.01
10	A'	1019	1013	30.21
11	A'	906	901	5.45
12	A'	470	467	14.41
13	A"	3032	3014	10.12
14	A"	1397	1389	8.43
15	A"	1079	1073	8.01
16	A"	1028	1022	7.56
17	A"	657	653	45.49
18	A"	206	205	0.20

Unscaled Zero Point Vibrational Energy (zpe) 14516.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 14432.6 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/cc-pVDZ

A	B	C
1.73667	0.32357	0.28760

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.037	-0.632	0.000
C2	0.000	0.453	0.000
N3	1.253	0.176	0.000
H4	-0.549	-1.625	0.000
H5	-1.696	-0.542	0.890
H6	-1.696	-0.542	-0.890
H7	-0.408	1.496	0.000
H8	1.800	1.058	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5011	2.4285	1.1065	1.1111	1.1111	2.2188	3.3028
C2	1.5011		1.2835	2.1497	2.1587	2.1587	1.1194	1.8993
N3	2.4285	1.2835		2.5478	3.1633	3.1633	2.1217	1.0387
H4	1.1065	2.1497	2.5478		1.8113	1.8113	3.1240	3.5669
H5	1.1111	2.1587	3.1633	1.8113		1.7797	2.5699	3.9472
H6	1.1111	2.1587	3.1633	1.8113	1.7797		2.5699	3.9472
H7	2.2188	1.1194	2.1217	3.1240	2.5699	2.5699		2.2510
H8	3.3028	1.8993	1.0387	3.5669	3.9472	3.9472	2.2510

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.208	C1	C2	H7	114.933
C2	C1	H4	110.139	C2	C1	H5	110.569
C2	C1	H6	110.569	C2	N3	H8	109.295
N3	C2	H7	123.859	H4	C1	H5	109.531
H4	C1	H6	109.531	H5	C1	H6	106.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.030
2	C	-0.059
3	N	-0.138
4	H	0.044
5	H	0.052
6	H	0.052
7	H	-0.005
8	H	0.084

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

	x	y	z	Total
	-1.251	1.220	0.000	1.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.335	2.314	0.000
y	2.314	-17.942	0.000
z	0.000	0.000	-19.562

Traceless
	x	y	z
x	-0.583	2.314	0.000
y	2.314	1.506	0.000
z	0.000	0.000	-0.923

Polar
3z²-r²	-1.847
x²-y²	-1.393
xy	2.314
xz	0.000
yz	0.000

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

	x	y	z
x	5.988	0.437	0.000
y	0.437	4.594	0.000
z	0.000	0.000	3.005

<r²> (average value of r²) Å²

<r²>	50.759
(<r²>)^1/2	7.125

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-133.778660
Energy at 298.15K	-133.784035
HF Energy	-133.778660
Nuclear repulsion energy	70.190124

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3234	14.49
2	A'	3060	3043	18.86
3	A'	2976	2959	32.74
4	A'	2956	2939	11.33
5	A'	1685	1676	62.97
6	A'	1395	1387	27.25
7	A'	1375	1367	25.58
8	A'	1317	1309	7.39
9	A'	1236	1228	49.12
10	A'	1032	1026	13.94
11	A'	886	881	6.28
12	A'	468	465	5.75
13	A"	3030	3012	7.64
14	A"	1390	1382	8.97
15	A"	1105	1099	40.24
16	A"	1020	1014	5.48
17	A"	662	658	4.46
18	A"	177	176	1.18

Unscaled Zero Point Vibrational Energy (zpe) 14511.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 14427.1 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/cc-pVDZ

A	B	C
1.66900	0.32151	0.28405

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.624	0.000
C2	0.000	0.478	0.000
N3	1.279	0.385	0.000
H4	-0.552	-1.626	0.000
H5	-1.688	-0.540	0.889
H6	-1.688	-0.540	-0.889
H7	-0.416	1.512	0.000
H8	1.542	-0.625	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5054	2.5162	1.1088	1.1114	1.1114	2.2210	2.5680
C2	1.5054		1.2829	2.1753	2.1622	2.1622	1.1142	1.8961
N3	2.5162	1.2829		2.7197	3.2325	3.2325	2.0357	1.0433
H4	1.1088	2.1753	2.7197		1.8054	1.8054	3.1408	2.3209
H5	1.1114	2.1622	3.2325	1.8054		1.7779	2.5726	3.3510
H6	1.1114	2.1622	3.2325	1.8054	1.7779		2.5726	3.3510
H7	2.2210	1.1142	2.0357	3.1408	2.5726	2.5726		2.8982
H8	2.5680	1.8961	1.0433	2.3209	3.3510	3.3510	2.8982

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.780	C1	C2	H7	115.137
C2	C1	H4	111.734	C2	C1	H5	110.530
C2	C1	H6	110.530	C2	N3	H8	108.759
N3	C2	H7	116.083	H4	C1	H5	108.820
H4	C1	H6	108.820	H5	C1	H6	106.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.062
3	N	-0.138
4	H	0.033
5	H	0.058
6	H	0.058
7	H	0.025
8	H	0.072

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

	x	y	z	Total
	-1.813	-1.336	0.000	2.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.779	-2.825	0.000
y	-2.825	-18.971	0.000
z	0.000	0.000	-19.536

Traceless
	x	y	z
x	-1.526	-2.825	0.000
y	-2.825	1.186	0.000
z	0.000	0.000	0.339

Polar
3z²-r²	0.679
x²-y²	-1.808
xy	-2.825
xz	0.000
yz	0.000

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

	x	y	z
x	5.820	-0.038	0.000
y	-0.038	4.553	0.000
z	0.000	0.000	2.996

<r²> (average value of r²) Å²

<r²>	50.894
(<r²>)^1/2	7.134

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)