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/6-311G**

	hartrees
Energy at 0K	-133.250242
Energy at 298.15K	-133.255670
HF Energy	-133.250242
Nuclear repulsion energy	71.133238

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3335	0.00
2	A'	3079	3041	4.53
3	A'	2964	2927	3.69
4	A'	2896	2861	74.17
5	A'	1721	1699	74.00
6	A'	1389	1372	29.23
7	A'	1380	1363	13.88
8	A'	1310	1294	28.56
9	A'	1220	1205	40.53
10	A'	1028	1015	39.52
11	A'	916	904	4.72
12	A'	479	473	17.73
13	A"	3031	2994	4.70
14	A"	1398	1381	15.00
15	A"	1087	1074	7.88
16	A"	1029	1016	10.69
17	A"	662	654	59.93
18	A"	204	201	0.30

Unscaled Zero Point Vibrational Energy (zpe) 14584.5 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 14405.1 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 LSDA/6-311G**

A	B	C
1.77811	0.33222	0.29535

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.027	-0.617	0.000
C2	0.000	0.446	0.000
N3	1.235	0.167	0.000
H4	-0.536	-1.600	0.000
H5	-1.682	-0.529	0.884
H6	-1.682	-0.529	-0.884
H7	-0.391	1.487	0.000
H8	1.804	1.026	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4778	2.3940	1.0989	1.1032	1.1032	2.1975	3.2727
C2	1.4778		1.2666	2.1151	2.1350	2.1350	1.1119	1.8947
N3	2.3940	1.2666		2.5018	3.1261	3.1261	2.0950	1.0304
H4	1.0989	2.1151	2.5018		1.8001	1.8001	3.0902	3.5172
H5	1.1032	2.1350	3.1261	1.8001		1.7672	2.5511	3.9172
H6	1.1032	2.1350	3.1261	1.8001	1.7672		2.5511	3.9172
H7	2.1975	1.1119	2.0950	3.0902	2.5511	2.5511		2.2428
H8	3.2727	1.8947	1.0304	3.5172	3.9172	3.9172	2.2428

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.270	C1	C2	H7	115.385
C2	C1	H4	109.462	C2	C1	H5	110.790
C2	C1	H6	110.790	C2	N3	H8	110.731
N3	C2	H7	123.345	H4	C1	H5	109.657
H4	C1	H6	109.657	H5	C1	H6	106.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.420
2	C	-0.062
3	N	-0.312
4	H	0.166
5	H	0.164
6	H	0.164
7	H	0.111
8	H	0.190

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

	x	y	z	Total
	-1.366	1.390	0.000	1.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.515	2.599	0.000
y	2.599	-17.996	0.000
z	0.000	0.000	-19.904

Traceless
	x	y	z
x	-0.565	2.599	0.000
y	2.599	1.713	0.000
z	0.000	0.000	-1.148

Polar
3z²-r²	-2.297
x²-y²	-1.519
xy	2.599
xz	0.000
yz	0.000

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

	x	y	z
x	6.141	0.351	0.000
y	0.351	4.716	0.000
z	0.000	0.000	3.211

<r²> (average value of r²) Å²

<r²>	49.926
(<r²>)^1/2	7.066

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-133.249150
Energy at 298.15K	-133.254542
HF Energy	-133.249150
Nuclear repulsion energy	71.062253

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3270	5.15
2	A'	3055	3017	13.30
3	A'	2969	2932	28.55
4	A'	2957	2920	4.26
5	A'	1722	1701	70.33
6	A'	1398	1381	33.25
7	A'	1368	1351	27.40
8	A'	1317	1300	24.78
9	A'	1229	1213	57.77
10	A'	1039	1026	20.31
11	A'	897	886	8.16
12	A'	477	471	7.31
13	A"	3030	2993	2.99
14	A"	1391	1374	15.93
15	A"	1107	1093	49.86
16	A"	1028	1016	9.76
17	A"	669	661	4.39
18	A"	178	176	1.22

Unscaled Zero Point Vibrational Energy (zpe) 14570.0 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 14390.8 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/6-311G**

A	B	C
1.68677	0.33213	0.29262

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.012	-0.608	0.000
C2	0.000	0.476	0.000
N3	1.261	0.368	0.000
H4	-0.537	-1.601	0.000
H5	-1.669	-0.527	0.882
H6	-1.669	-0.527	-0.882
H7	-0.405	1.506	0.000
H8	1.526	-0.634	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4827	2.4736	1.1015	1.1033	1.1033	2.1993	2.5379
C2	1.4827		1.2657	2.1457	2.1379	2.1379	1.1068	1.8865
N3	2.4736	1.2657		2.6666	3.1884	3.1884	2.0176	1.0356
H4	1.1015	2.1457	2.6666		1.7933	1.7933	3.1104	2.2785
H5	1.1033	2.1379	3.1884	1.7933		1.7650	2.5516	3.3164
H6	1.1033	2.1379	3.1884	1.7933	1.7650		2.5516	3.3164
H7	2.1993	1.1068	2.0176	3.1104	2.5516	2.5516		2.8817
H8	2.5379	1.8865	1.0356	2.2785	3.3164	3.3164	2.8817

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.135	C1	C2	H7	115.513
C2	C1	H4	111.407	C2	C1	H5	110.668
C2	C1	H6	110.668	C2	N3	H8	109.713
N3	C2	H7	116.351	H4	C1	H5	108.853
H4	C1	H6	108.853	H5	C1	H6	106.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	C	-0.065
3	N	-0.303
4	H	0.144
5	H	0.171
6	H	0.171
7	H	0.143
8	H	0.169

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

	x	y	z	Total
	-2.040	-1.456	0.000	2.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.251	-3.115	0.000
y	-3.115	-19.025	0.000
z	0.000	0.000	-19.862

Traceless
	x	y	z
x	-1.808	-3.115	0.000
y	-3.115	1.532	0.000
z	0.000	0.000	0.276

Polar
3z²-r²	0.552
x²-y²	-2.227
xy	-3.115
xz	0.000
yz	0.000

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

	x	y	z
x	5.971	-0.029	0.000
y	-0.029	4.664	0.000
z	0.000	0.000	3.200

<r²> (average value of r²) Å²

<r²>	50.020
(<r²>)^1/2	7.072

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: LSDA/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)