All results from a given calculation for CH₃CHNH (ethanimine)

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-133.073839
Energy at 298.15K	-133.079422
HF Energy	-133.073839
Nuclear repulsion energy	71.417507

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/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3723	3345	0.58
2	A'	3314	2978	19.69
3	A'	3230	2902	63.39
4	A'	3199	2875	20.35
5	A'	1922	1727	89.17
6	A'	1618	1454	7.81
7	A'	1585	1424	34.23
8	A'	1540	1384	8.94
9	A'	1388	1247	32.52
10	A'	1158	1040	27.60
11	A'	989	889	5.92
12	A'	524	471	20.15
13	A"	3251	2921	30.62
14	A"	1623	1458	7.46
15	A"	1256	1128	9.09
16	A"	1184	1063	21.69
17	A"	746	670	59.36
18	A"	195	175	3.01

Unscaled Zero Point Vibrational Energy (zpe) 16221.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 14575.0 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/6-31G*

A	B	C
1.82946	0.32900	0.29385

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.021	-0.651	0.000
C2	0.000	0.447	0.000
N3	1.230	0.209	0.000
H4	-0.529	-1.614	0.000
H5	-1.661	-0.574	0.875
H6	-1.661	-0.574	-0.875
H7	-0.399	1.459	0.000
H8	1.768	1.059	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4996	2.4097	1.0817	1.0868	1.0868	2.1993	3.2713
C2	1.4996		1.2527	2.1287	2.1371	2.1371	1.0870	1.8707
N3	2.4097	1.2527		2.5341	3.1204	3.1204	2.0527	1.0054
H4	1.0817	2.1287	2.5341		1.7691	1.7691	3.0758	3.5247
H5	1.0868	2.1371	3.1204	1.7691		1.7497	2.5472	3.8973
H6	1.0868	2.1371	3.1204	1.7691	1.7497		2.5472	3.8973
H7	2.1993	1.0870	2.0527	3.0758	2.5472	2.5472		2.2036
H8	3.2713	1.8707	1.0054	3.5247	3.8973	3.8973	2.2036

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	121.959		C1	C2	H7	115.557
C2	C1	H4	110.058		C2	C1	H5	110.421
C2	C1	H6	110.421		C2	N3	H8	111.409
N3	C2	H7	122.484		H4	C1	H5	109.335
H4	C1	H6	109.335		H5	C1	H6	107.217

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.535
2	C	0.100
3	N	-0.601
4	H	0.204
5	H	0.175
6	H	0.175
7	H	0.154
8	H	0.328

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

	x	y	z	Total
	-1.556	1.589	0.000	2.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.014 2.533 0.000 y 2.533 -17.469 0.000 z 0.000 0.000 -19.808

Traceless   x y z x -1.376 2.533 0.000 y 2.533 2.442 0.000 z 0.000 0.000 -1.066

Polar 3z2-r2 -2.132 x2-y2 -2.545 xy 2.533 xz 0.000 yz 0.000

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

	x	y	z
x	5.428	0.237	0.000
y	0.237	3.757	0.000
z	0.000	0.000	2.642

<r²> (average value of r²) Ų

<r2>	49.949
(<r2>)1/2	7.067

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-133.072800
Energy at 298.15K	-133.078366
HF Energy	-133.072800
Nuclear repulsion energy	71.394086

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/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3691	3317	2.18
2	A'	3297	2962	69.78
3	A'	3276	2943	2.83
4	A'	3201	2876	14.55
5	A'	1924	1728	94.13
6	A'	1624	1459	21.75
7	A'	1565	1407	17.19
8	A'	1541	1385	6.25
9	A'	1399	1257	69.88
10	A'	1157	1039	24.75
11	A'	978	879	1.16
12	A'	529	476	10.19
13	A"	3260	2929	23.48
14	A"	1617	1453	7.23
15	A"	1263	1135	45.83
16	A"	1190	1069	19.64
17	A"	760	683	18.88
18	A"	178	160	0.42

Unscaled Zero Point Vibrational Energy (zpe) 16224.3 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 14577.5 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/6-31G*

A	B	C
1.71202	0.33125	0.29238

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.008	-0.635	0.000
C2	0.000	0.483	0.000
N3	1.248	0.390	0.000
H4	-0.526	-1.606	0.000
H5	-1.648	-0.563	0.874
H6	-1.648	-0.563	-0.874
H7	-0.416	1.483	0.000
H8	1.546	-0.573	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5051	2.4778	1.0845	1.0863	1.0863	2.1985	2.5546
C2	1.5051		1.2519	2.1548	2.1392	2.1392	1.0827	1.8724
N3	2.4778	1.2519		2.6707	3.1723	3.1723	1.9914	1.0075
H4	1.0845	2.1548	2.6707		1.7643	1.7643	3.0910	2.3155
H5	1.0863	2.1392	3.1723	1.7643		1.7487	2.5432	3.3120
H6	1.0863	2.1392	3.1723	1.7643	1.7487		2.5432	3.3120
H7	2.1985	1.0827	1.9914	3.0910	2.5432	2.5432		2.8418
H8	2.5546	1.8724	1.0075	2.3155	3.3120	3.3120	2.8418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	127.743		C1	C2	H7	115.361
C2	C1	H4	111.598		C2	C1	H5	110.235
C2	C1	H6	110.235		C2	N3	H8	111.474
N3	C2	H7	116.896		H4	C1	H5	108.726
H4	C1	H6	108.726		H5	C1	H6	107.198

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.551
2	C	0.108
3	N	-0.602
4	H	0.175
5	H	0.186
6	H	0.186
7	H	0.176
8	H	0.321

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

	x	y	z	Total
	-2.135	-1.543	0.000	2.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.439 -3.569 0.000 y -3.569 -19.078 0.000 z 0.000 0.000 -19.757

Traceless   x y z x -2.021 -3.569 0.000 y -3.569 1.520 0.000 z 0.000 0.000 0.501

Polar 3z2-r2 1.003 x2-y2 -2.361 xy -3.569 xz 0.000 yz 0.000

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

	x	y	z
x	5.281	-0.194	0.000
y	-0.194	3.799	0.000
z	0.000	0.000	2.629

<r²> (average value of r²) Ų

<r2>	49.977
(<r2>)1/2	7.069