All results from a given calculation for CH₃CHNH (ethanimine)

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-133.011763
Energy at 298.15K	-133.017367
HF Energy	-133.011763
Nuclear repulsion energy	71.265973

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'	3698	3339	1.49
2	A'	3309	2988	16.22
3	A'	3227	2914	53.11
4	A'	3185	2876	19.49
5	A'	1897	1712	69.35
6	A'	1632	1473	11.16
7	A'	1583	1429	21.49
8	A'	1561	1409	35.32
9	A'	1385	1250	45.98
10	A'	1171	1058	35.77
11	A'	1008	910	9.37
12	A'	536	484	22.71
13	A"	3241	2926	28.09
14	A"	1638	1479	13.42
15	A"	1269	1146	8.28
16	A"	1205	1088	23.02
17	A"	770	695	91.08
18	A"	185	167	3.25

Unscaled Zero Point Vibrational Energy (zpe) 16249.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 14671.6 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/6-31G

A	B	C
1.82948	0.32760	0.29271

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	-1.036	-0.627	0.000
C2	0.000	0.450	0.000
N3	1.235	0.186	0.000
H4	-0.558	-1.596	0.000
H5	-1.674	-0.545	0.874
H6	-1.674	-0.545	-0.874
H7	-0.376	1.466	0.000
H8	1.849	0.983	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4939	2.4121	1.0800	1.0856	1.0856	2.1943	3.3035
C2	1.4939		1.2634	2.1202	2.1350	2.1350	1.0835	1.9244
N3	2.4121	1.2634		2.5279	3.1251	3.1251	2.0581	1.0062
H4	1.0800	2.1202	2.5279		1.7642	1.7642	3.0670	3.5277
H5	1.0856	2.1350	3.1251	1.7642		1.7482	2.5487	3.9390
H6	1.0856	2.1350	3.1251	1.7642	1.7482		2.5487	3.9390
H7	2.1943	1.0835	2.0581	3.0670	2.5487	2.5487		2.2768
H8	3.3035	1.9244	1.0062	3.5277	3.9390	3.9390	2.2768

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	121.820		C1	C2	H7	115.809
C2	C1	H4	109.880		C2	C1	H5	110.727
C2	C1	H6	110.727		C2	N3	H8	115.506
N3	C2	H7	122.371		H4	C1	H5	109.098
H4	C1	H6	109.098		H5	C1	H6	107.249

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	-0.508
2	C	0.086
3	N	-0.567
4	H	0.201
5	H	0.169
6	H	0.169
7	H	0.156
8	H	0.294

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

	x	y	z	Total
	-1.537	1.843	0.000	2.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -19.873 3.050 0.000 y 3.050 -17.773 0.000 z 0.000 0.000 -20.014

Traceless   x y z x -0.979 3.050 0.000 y 3.050 2.171 0.000 z 0.000 0.000 -1.192

Polar 3z2-r2 -2.383 x2-y2 -2.100 xy 3.050 xz 0.000 yz 0.000

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

	x	y	z
x	5.605	0.164	0.000
y	0.164	3.636	0.000
z	0.000	0.000	2.509

<r²> (average value of r²) Ų

<r2>	50.201
(<r2>)1/2	7.085

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-133.010343
Energy at 298.15K	-133.015925
HF Energy	-133.010343
Nuclear repulsion energy	71.168260

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'	3661	3305	4.10
2	A'	3318	2996	47.16
3	A'	3266	2949	13.44
4	A'	3184	2875	14.08
5	A'	1885	1702	69.54
6	A'	1637	1478	26.01
7	A'	1578	1425	17.11
8	A'	1549	1399	6.54
9	A'	1388	1253	97.79
10	A'	1169	1055	40.58
11	A'	994	898	0.84
12	A'	531	479	10.60
13	A"	3250	2934	19.77
14	A"	1631	1472	12.33
15	A"	1266	1143	59.66
16	A"	1214	1096	32.83
17	A"	787	711	19.92
18	A"	171	154	1.02

Unscaled Zero Point Vibrational Energy (zpe) 16238.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 14661.9 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 HF/6-31G

A	B	C
1.70224	0.32922	0.29048

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	-1.023	-0.615	0.000
C2	0.000	0.484	0.000
N3	1.258	0.364	0.000
H4	-0.559	-1.594	0.000
H5	-1.662	-0.538	0.873
H6	-1.662	-0.538	-0.873
H7	-0.389	1.488	0.000
H8	1.605	-0.583	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5012	2.4819	1.0837	1.0852	1.0852	2.1965	2.6284
C2	1.5012		1.2635	2.1523	2.1378	2.1378	1.0771	1.9274
N3	2.4819	1.2635		2.6718	3.1786	3.1786	1.9941	1.0087
H4	1.0837	2.1523	2.6718		1.7594	1.7594	3.0874	2.3894
H5	1.0852	2.1378	3.1786	1.7594		1.7467	2.5473	3.3826
H6	1.0852	2.1378	3.1786	1.7594	1.7467		2.5473	3.3826
H7	2.1965	1.0771	1.9941	3.0874	2.5473	2.5473		2.8753
H8	2.6284	1.9274	1.0087	2.3894	3.3826	3.3826	2.8753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	127.512		C1	C2	H7	115.866
C2	C1	H4	111.731		C2	C1	H5	110.463
C2	C1	H6	110.463		C2	N3	H8	115.589
N3	C2	H7	116.622		H4	C1	H5	108.428
H4	C1	H6	108.428		H5	C1	H6	107.183

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	-0.530
2	C	0.094
3	N	-0.567
4	H	0.167
5	H	0.183
6	H	0.183
7	H	0.181
8	H	0.288

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

	x	y	z	Total
	-2.276	-1.753	0.000	2.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.798 -3.981 0.000 y -3.981 -19.339 0.000 z 0.000 0.000 -19.959

Traceless   x y z x -2.149 -3.981 0.000 y -3.981 1.539 0.000 z 0.000 0.000 0.610

Polar 3z2-r2 1.219 x2-y2 -2.459 xy -3.981 xz 0.000 yz 0.000

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

	x	y	z
x	5.436	-0.284	0.000
y	-0.284	3.693	0.000
z	0.000	0.000	2.497

<r²> (average value of r²) Ų

<r2>	50.442
(<r2>)1/2	7.102