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 LSDA/6-31+G**

	hartrees
Energy at 0K	-133.224873
Energy at 298.15K	-133.230268
HF Energy	-133.224873
Nuclear repulsion energy	70.907282

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3343	1.10
2	A'	3097	3051	3.68
3	A'	2975	2931	4.30
4	A'	2922	2878	70.84
5	A'	1720	1694	92.39
6	A'	1396	1375	27.76
7	A'	1378	1357	11.04
8	A'	1317	1298	24.21
9	A'	1214	1196	33.93
10	A'	1024	1009	40.67
11	A'	918	904	4.02
12	A'	477	470	20.07
13	A"	3048	3002	3.62
14	A"	1405	1384	16.77
15	A"	1076	1059	4.75
16	A"	1025	1009	13.50
17	A"	658	648	69.41
18	A"	191	188	0.85

Unscaled Zero Point Vibrational Energy (zpe) 14617.1 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 14397.9 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 LSDA/6-31+G**

A	B	C
1.77316	0.32967	0.29325

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.613	0.000
C2	0.000	0.445	0.000
N3	1.242	0.162	0.000
H4	-0.555	-1.605	0.000
H5	-1.688	-0.517	0.885
H6	-1.688	-0.517	-0.885
H7	-0.380	1.492	0.000
H8	1.816	1.020	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4789	2.4040	1.1012	1.1051	1.1051	2.2036	3.2836
C2	1.4789		1.2743	2.1238	2.1353	2.1353	1.1131	1.9044
N3	2.4040	1.2743		2.5203	3.1358	3.1358	2.0974	1.0318
H4	1.1012	2.1238	2.5203		1.8030	1.8030	3.1013	3.5368
H5	1.1051	2.1353	3.1358	1.8030		1.7699	2.5554	3.9272
H6	1.1051	2.1353	3.1358	1.8030	1.7699		2.5554	3.9272
H7	2.2036	1.1131	2.0974	3.1013	2.5554	2.5554		2.2454
H8	3.2836	1.9044	1.0318	3.5368	3.9272	3.9272	2.2454

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.478	C1	C2	H7	115.733
C2	C1	H4	109.937	C2	C1	H5	110.612
C2	C1	H6	110.612	C2	N3	H8	110.904
N3	C2	H7	122.789	H4	C1	H5	109.604
H4	C1	H6	109.604	H5	C1	H6	106.407

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.560
2	C	-0.075
3	N	-0.402
4	H	0.217
5	H	0.202
6	H	0.202
7	H	0.146
8	H	0.271

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

	x	y	z	Total
	-1.594	1.518	0.000	2.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.977	2.989	0.000
y	2.989	-18.154	0.000
z	0.000	0.000	-20.291

Traceless
	x	y	z
x	-0.755	2.989	0.000
y	2.989	1.979	0.000
z	0.000	0.000	-1.225

Polar
3z²-r²	-2.450
x²-y²	-1.823
xy	2.989
xz	0.000
yz	0.000

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

	x	y	z
x	6.662	0.168	0.000
y	0.168	4.957	0.000
z	0.000	0.000	3.711

<r²> (average value of r²) Å²

<r²>	50.392
(<r²>)^1/2	7.099

Conformer 2 (CS NH down)

Jump to S1C1

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

	hartrees
Energy at 0K	-133.223723
Energy at 298.15K	-133.229115
HF Energy	-133.223723
Nuclear repulsion energy	70.843898

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3280	5.91
2	A'	3074	3028	12.72
3	A'	3004	2959	25.16
4	A'	2969	2925	4.35
5	A'	1721	1695	86.71
6	A'	1406	1385	35.12
7	A'	1367	1347	24.33
8	A'	1325	1306	20.04
9	A'	1218	1199	45.78
10	A'	1039	1024	22.13
11	A'	900	887	8.49
12	A'	480	473	8.36
13	A"	3050	3004	2.03
14	A"	1399	1378	16.52
15	A"	1099	1082	50.21
16	A"	1025	1010	11.49
17	A"	669	659	6.59
18	A"	183	180	0.91

Unscaled Zero Point Vibrational Energy (zpe) 14628.0 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 14408.6 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 LSDA/6-31+G**

A	B	C
1.67587	0.33014	0.29081

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.018	-0.604	0.000
C2	0.000	0.478	0.000
N3	1.268	0.361	0.000
H4	-0.550	-1.603	0.000
H5	-1.675	-0.518	0.884
H6	-1.675	-0.518	-0.884
H7	-0.396	1.511	0.000
H8	1.530	-0.642	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4851	2.4813	1.1034	1.1052	1.1052	2.2045	2.5487
C2	1.4851		1.2733	2.1521	2.1400	2.1400	1.1072	1.8960
N3	2.4813	1.2733		2.6765	3.1964	3.1964	2.0233	1.0367
H4	1.1034	2.1521	2.6765		1.7958	1.7958	3.1182	2.2918
H5	1.1052	2.1400	3.1964	1.7958		1.7689	2.5565	3.3276
H6	1.1052	2.1400	3.1964	1.7958	1.7689		2.5565	3.3276
H7	2.2045	1.1072	2.0233	3.1182	2.5565	2.5565		2.8894
H8	2.5487	1.8960	1.0367	2.2918	3.3276	3.3276	2.8894

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.026	C1	C2	H7	115.740
C2	C1	H4	111.636	C2	C1	H5	110.558
C2	C1	H6	110.558	C2	N3	H8	109.910
N3	C2	H7	116.233	H4	C1	H5	108.803
H4	C1	H6	108.803	H5	C1	H6	106.315

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.652
2	C	0.021
3	N	-0.383
4	H	0.182
5	H	0.210
6	H	0.210
7	H	0.163
8	H	0.249

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

	x	y	z	Total
	-2.315	-1.612	0.000	2.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.898	-3.464	0.000
y	-3.464	-19.246	0.000
z	0.000	0.000	-20.198

Traceless
	x	y	z
x	-2.176	-3.464	0.000
y	-3.464	1.802	0.000
z	0.000	0.000	0.374

Polar
3z²-r²	0.749
x²-y²	-2.652
xy	-3.464
xz	0.000
yz	0.000

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

	x	y	z
x	6.575	0.149	0.000
y	0.149	4.908	0.000
z	0.000	0.000	3.675

<r²> (average value of r²) Å²

<r²>	50.493
(<r²>)^1/2	7.106

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: LSDA/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: LSDA/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)