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 HF/LANL2DZ

	hartrees
Energy at 0K	-133.028734
Energy at 298.15K	-133.034311
HF Energy	-133.028734
Nuclear repulsion energy	70.892184

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3346	4.25
2	A'	3335	3001	28.57
3	A'	3249	2924	68.27
4	A'	3199	2878	29.30
5	A'	1863	1676	72.53
6	A'	1626	1463	16.87
7	A'	1569	1412	15.34
8	A'	1537	1383	38.66
9	A'	1373	1235	44.46
10	A'	1162	1046	37.16
11	A'	1003	902	8.99
12	A'	521	469	24.07
13	A"	3268	2941	46.03
14	A"	1631	1468	16.21
15	A"	1256	1131	5.23
16	A"	1195	1075	23.41
17	A"	762	686	102.96
18	A"	184	165	3.74

Unscaled Zero Point Vibrational Energy (zpe) 16224.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14600.1 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 HF/LANL2DZ

A	B	C
1.81769	0.32328	0.28898

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.045	-0.628	0.000
C2	0.000	0.452	0.000
N3	1.246	0.184	0.000
H4	-0.576	-1.601	0.000
H5	-1.681	-0.539	0.875
H6	-1.681	-0.539	-0.875
H7	-0.376	1.469	0.000
H8	1.864	0.981	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5024	2.4301	1.0798	1.0857	1.0857	2.2018	3.3243
C2	1.5024		1.2739	2.1319	2.1388	2.1388	1.0852	1.9377
N3	2.4301	1.2739		2.5506	3.1395	3.1395	2.0691	1.0087
H4	1.0798	2.1319	2.5506		1.7647	1.7647	3.0770	3.5527
H5	1.0857	2.1388	3.1395	1.7647		1.7498	2.5505	3.9557
H6	1.0857	2.1388	3.1395	1.7647	1.7498		2.5505	3.9557
H7	2.2018	1.0852	2.0691	3.0770	2.5505	2.5505		2.2925
H8	3.3243	1.9377	1.0087	3.5527	3.9557	3.9557	2.2925

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.945	C1	C2	H7	115.673
C2	C1	H4	110.224	C2	C1	H5	110.424
C2	C1	H6	110.424	C2	N3	H8	115.700
N3	C2	H7	122.382	H4	C1	H5	109.161
H4	C1	H6	109.161	H5	C1	H6	107.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.559
2	C	-0.030
3	N	-0.409
4	H	0.217
5	H	0.182
6	H	0.182
7	H	0.158
8	H	0.258

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

	x	y	z	Total
	-1.695	1.919	0.000	2.560
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.023	3.106	0.000
y	3.106	-17.734	0.000
z	0.000	0.000	-20.212

Traceless
	x	y	z
x	-1.050	3.106	0.000
y	3.106	2.383	0.000
z	0.000	0.000	-1.333

Polar
3z²-r²	-2.666
x²-y²	-2.289
xy	3.106
xz	0.000
yz	0.000

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

	x	y	z
x	5.666	0.127	0.000
y	0.127	3.570	0.000
z	0.000	0.000	2.628

<r²> (average value of r²) Å²

<r²>	50.707
(<r²>)^1/2	7.121

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-133.028048
Energy at 298.15K	-133.033612
HF Energy	-133.028048
Nuclear repulsion energy	70.823149

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3322	4.74
2	A'	3348	3013	56.98
3	A'	3295	2966	22.51
4	A'	3199	2879	22.08
5	A'	1849	1664	75.30
6	A'	1632	1469	32.36
7	A'	1569	1412	16.86
8	A'	1536	1382	4.03
9	A'	1377	1239	91.11
10	A'	1162	1045	40.94
11	A'	989	890	0.59
12	A'	519	467	11.24
13	A"	3280	2951	35.58
14	A"	1626	1463	14.95
15	A"	1261	1135	57.83
16	A"	1201	1080	27.72
17	A"	779	701	18.41
18	A"	174	157	0.81

Unscaled Zero Point Vibrational Energy (zpe) 16243.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14617.3 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 HF/LANL2DZ

A	B	C
1.68970	0.32528	0.28710

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	-0.616	0.000
C2	0.000	0.487	0.000
N3	1.267	0.362	0.000
H4	-0.571	-1.597	0.000
H5	-1.668	-0.532	0.875
H6	-1.668	-0.532	-0.875
H7	-0.384	1.493	0.000
H8	1.612	-0.588	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5105	2.4989	1.0835	1.0849	1.0849	2.2069	2.6440
C2	1.5105		1.2735	2.1606	2.1417	2.1417	1.0772	1.9372
N3	2.4989	1.2735		2.6868	3.1912	3.1912	2.0015	1.0104
H4	1.0835	2.1606	2.6868		1.7611	1.7611	3.0959	2.4051
H5	1.0849	2.1417	3.1912	1.7611		1.7494	2.5532	3.3952
H6	1.0849	2.1417	3.1912	1.7611	1.7494		2.5532	3.3952
H7	2.2069	1.0772	2.0015	3.0959	2.5532	2.5532		2.8833
H8	2.6440	1.9372	1.0104	2.4051	3.3952	3.3952	2.8833

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.478	C1	C2	H7	116.033
C2	C1	H4	111.743	C2	C1	H5	110.139
C2	C1	H6	110.139	C2	N3	H8	115.547
N3	C2	H7	116.489	H4	C1	H5	108.619
H4	C1	H6	108.619	H5	C1	H6	107.465

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.579
2	C	-0.032
3	N	-0.396
4	H	0.182
5	H	0.198
6	H	0.198
7	H	0.184
8	H	0.244

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

	x	y	z	Total
	-2.457	-1.799	0.000	3.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.073	-4.164	0.000
y	-4.164	-19.343	0.000
z	0.000	0.000	-20.165

Traceless
	x	y	z
x	-2.320	-4.164	0.000
y	-4.164	1.777	0.000
z	0.000	0.000	0.543

Polar
3z²-r²	1.086
x²-y²	-2.731
xy	-4.164
xz	0.000
yz	0.000

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

	x	y	z
x	5.460	-0.261	0.000
y	-0.261	3.668	0.000
z	0.000	0.000	2.638

<r²> (average value of r²) Å²

<r²>	50.934
(<r²>)^1/2	7.137

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)