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/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.096848
Energy at 298.15K	-133.102441
HF Energy	-133.096849
Nuclear repulsion energy	71.246712

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3386	2.15
2	A'	3282	2989	20.55
3	A'	3194	2908	54.03
4	A'	3164	2881	16.62
5	A'	1886	1717	106.87
6	A'	1565	1425	9.43
7	A'	1548	1410	40.15
8	A'	1494	1360	6.67
9	A'	1368	1246	22.87
10	A'	1141	1039	27.18
11	A'	980	892	5.56
12	A'	517	471	21.22
13	A"	3222	2934	25.97
14	A"	1572	1432	8.06
15	A"	1232	1122	2.42
16	A"	1155	1052	19.69
17	A"	736	670	56.19
18	A"	201	183	3.23

Unscaled Zero Point Vibrational Energy (zpe) 15987.1 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 14557.8 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 HF/aug-cc-pVDZ

A	B	C
1.82252	0.32756	0.29270

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.650	0.000
C2	0.000	0.444	0.000
N3	1.234	0.208	0.000
H4	-0.537	-1.622	0.000
H5	-1.666	-0.562	0.880
H6	-1.666	-0.562	-0.880
H7	-0.393	1.465	0.000
H8	1.770	1.060	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4991	2.4157	1.0871	1.0922	1.0922	2.2069	3.2762
C2	1.4991		1.2564	2.1352	2.1356	2.1356	1.0934	1.8740
N3	2.4157	1.2564		2.5467	3.1263	3.1263	2.0561	1.0069
H4	1.0871	2.1352	2.5467		1.7807	1.7807	3.0900	3.5381
H5	1.0922	2.1356	3.1263	1.7807		1.7593	2.5494	3.8997
H6	1.0922	2.1356	3.1263	1.7807	1.7593		2.5494	3.8997
H7	2.2069	1.0934	2.0561	3.0900	2.5494	2.5494		2.2007
H8	3.2762	1.8740	1.0069	3.5381	3.8997	3.8997	2.2007

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	122.246	C1	C2	H7	115.817
C2	C1	H4	110.284	C2	C1	H5	110.010
C2	C1	H6	110.010	C2	N3	H8	111.308
N3	C2	H7	121.936	H4	C1	H5	109.594
H4	C1	H6	109.594	H5	C1	H6	107.297

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.175
2	C	0.566
3	N	-0.503
4	H	-0.053
5	H	0.016
6	H	0.016
7	H	-0.242
8	H	0.024

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

	x	y	z	Total
	-1.728	1.459	0.000	2.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.334	2.492	0.000
y	2.492	-17.751	0.000
z	0.000	0.000	-20.188

Traceless
	x	y	z
x	-1.364	2.492	0.000
y	2.492	2.509	0.000
z	0.000	0.000	-1.145

Polar
3z²-r²	-2.290
x²-y²	-2.582
xy	2.492
xz	0.000
yz	0.000

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

	x	y	z
x	6.258	0.245	0.000
y	0.245	4.705	0.000
z	0.000	0.000	3.925

<r²> (average value of r²) Å²

<r²>	50.313
(<r²>)^1/2	7.093

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.095629
Energy at 298.15K	-133.101227
HF Energy	-133.095629
Nuclear repulsion energy	71.255148

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3357	1.93
2	A'	3261	2969	56.48
3	A'	3238	2948	8.53
4	A'	3165	2882	13.38
5	A'	1888	1719	107.54
6	A'	1573	1432	27.73
7	A'	1533	1396	17.53
8	A'	1501	1367	1.76
9	A'	1378	1255	61.47
10	A'	1143	1041	21.12
11	A'	970	884	1.56
12	A'	524	477	8.78
13	A"	3229	2941	21.02
14	A"	1567	1427	8.51
15	A"	1240	1129	44.93
16	A"	1160	1057	18.77
17	A"	753	686	13.41
18	A"	197	179	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16003.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 14572.6 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 HF/aug-cc-pVDZ

A	B	C
1.69748	0.33103	0.29196

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.010	-0.631	0.000
C2	0.000	0.483	0.000
N3	1.252	0.384	0.000
H4	-0.528	-1.608	0.000
H5	-1.652	-0.551	0.879
H6	-1.652	-0.551	-0.879
H7	-0.414	1.491	0.000
H8	1.544	-0.582	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5039	2.4788	1.0894	1.0918	1.0918	2.2042	2.5547
C2	1.5039		1.2557	2.1569	2.1382	2.1382	1.0896	1.8762
N3	2.4788	1.2557		2.6709	3.1747	3.1747	2.0004	1.0092
H4	1.0894	2.1569	2.6709		1.7761	1.7761	3.1012	2.3122
H5	1.0918	2.1382	3.1747	1.7761		1.7585	2.5446	3.3153
H6	1.0918	2.1382	3.1747	1.7761	1.7585		2.5446	3.3153
H7	2.2042	1.0896	2.0004	3.1012	2.5446	2.5446		2.8521
H8	2.5547	1.8762	1.0092	2.3122	3.3153	3.3153	2.8521

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.635	C1	C2	H7	115.473
C2	C1	H4	111.554	C2	C1	H5	109.910
C2	C1	H6	109.910	C2	N3	H8	111.402
N3	C2	H7	116.892	H4	C1	H5	109.039
H4	C1	H6	109.039	H5	C1	H6	107.285

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.329
2	C	0.440
3	N	-0.433
4	H	-0.146
5	H	0.018
6	H	0.018
7	H	-0.230
8	H	0.003

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

	x	y	z	Total
	-2.273	-1.483	0.000	2.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.712	-3.511	0.000
y	-3.511	-19.123	0.000
z	0.000	0.000	-20.132

Traceless
	x	y	z
x	-2.084	-3.511	0.000
y	-3.511	1.799	0.000
z	0.000	0.000	0.285

Polar
3z²-r²	0.570
x²-y²	-2.589
xy	-3.511
xz	0.000
yz	0.000

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

	x	y	z
x	6.180	0.072	0.000
y	0.072	4.693	0.000
z	0.000	0.000	3.903

<r²> (average value of r²) Å²

<r²>	50.197
(<r²>)^1/2	7.085

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)