All results from a given calculation for CH₃CHNH (ethanimine)

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-132.323004
Energy at 298.15K	-132.328598
HF Energy	-132.323004
Nuclear repulsion energy	71.222220

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/3-21G

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'	3585	3247	1.75
2	A'	3303	2991	11.61
3	A'	3209	2906	45.46
4	A'	3190	2889	20.85
5	A'	1870	1694	44.28
6	A'	1643	1488	9.75
7	A'	1569	1421	23.47
8	A'	1554	1407	36.01
9	A'	1384	1254	61.75
10	A'	1165	1055	28.71
11	A'	957	867	12.06
12	A'	523	473	20.37
13	A"	3238	2933	20.64
14	A"	1654	1498	12.69
15	A"	1267	1147	8.92
16	A"	1207	1093	13.81
17	A"	762	690	86.74
18	A"	191	173	2.18

Unscaled Zero Point Vibrational Energy (zpe) 16135.6 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 14612.4 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/3-21G

A	B	C
1.82131	0.32721	0.29229

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.031	-0.643	0.000
C2	0.000	0.453	0.000
N3	1.231	0.200	0.000
H4	-0.530	-1.600	0.000
H5	-1.667	-0.567	0.877
H6	-1.667	-0.567	-0.877
H7	-0.403	1.459	0.000
H8	1.832	1.017	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5048	2.4141	1.0803	1.0858	1.0858	2.1935	3.3089
C2	1.5048		1.2572	2.1209	2.1420	2.1420	1.0830	1.9164
N3	2.4141	1.2572		2.5186	3.1234	3.1234	2.0627	1.0139
H4	1.0803	2.1209	2.5186		1.7684	1.7684	3.0616	3.5253
H5	1.0858	2.1420	3.1234	1.7684		1.7539	2.5439	3.9391
H6	1.0858	2.1420	3.1234	1.7684	1.7539		2.5439	3.9391
H7	2.1935	1.0830	2.0627	3.0616	2.5439	2.5439		2.2775
H8	3.3089	1.9164	1.0139	3.5253	3.9391	3.9391	2.2775

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	121.609		C1	C2	H7	114.937
C2	C1	H4	109.153		C2	C1	H5	110.515
C2	C1	H6	110.515		C2	N3	H8	114.671
N3	C2	H7	123.454		H4	C1	H5	109.449
H4	C1	H6	109.449		H5	C1	H6	107.738

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.655
2	C	0.107
3	N	-0.611
4	H	0.246
5	H	0.216
6	H	0.216
7	H	0.195
8	H	0.284

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

	x	y	z	Total
	-1.315	1.709	0.000	2.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -19.652 2.804 0.000 y 2.804 -17.678 0.000 z 0.000 0.000 -19.940

Traceless   x y z x -0.843 2.804 0.000 y 2.804 2.118 0.000 z 0.000 0.000 -1.275

Polar 3z2-r2 -2.551 x2-y2 -1.974 xy 2.804 xz 0.000 yz 0.000

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

	x	y	z
x	5.250	0.285	0.000
y	0.285	3.458	0.000
z	0.000	0.000	2.312

<r²> (average value of r²) Ų

<r2>	50.163
(<r2>)1/2	7.083

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-132.322621
Energy at 298.15K	-132.328174
HF Energy	-132.322621
Nuclear repulsion energy	71.109320

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/3-21G

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'	3554	3219	4.04
2	A'	3289	2979	51.07
3	A'	3258	2951	4.68
4	A'	3192	2890	9.67
5	A'	1863	1687	41.73
6	A'	1647	1492	26.32
7	A'	1568	1420	17.15
8	A'	1548	1402	19.30
9	A'	1395	1263	116.30
10	A'	1155	1046	33.04
11	A'	943	854	1.48
12	A'	524	474	8.92
13	A"	3245	2939	14.07
14	A"	1648	1492	11.59
15	A"	1271	1151	62.26
16	A"	1214	1099	19.38
17	A"	780	707	12.92
18	A"	161	146	1.29

Unscaled Zero Point Vibrational Energy (zpe) 16126.8 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 14604.4 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/3-21G

A	B	C
1.70649	0.32759	0.28943

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.018	-0.633	0.000
C2	0.000	0.484	0.000
N3	1.253	0.387	0.000
H4	-0.540	-1.606	0.000
H5	-1.655	-0.558	0.876
H6	-1.655	-0.558	-0.876
H7	-0.418	1.477	0.000
H8	1.606	-0.566	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5117	2.4898	1.0839	1.0854	1.0854	2.1937	2.6251
C2	1.5117		1.2567	2.1582	2.1429	2.1429	1.0772	1.9190
N3	2.4898	1.2567		2.6802	3.1805	3.1805	1.9951	1.0164
H4	1.0839	2.1582	2.6802		1.7631	1.7631	3.0848	2.3841
H5	1.0854	2.1429	3.1805	1.7631		1.7519	2.5372	3.3765
H6	1.0854	2.1429	3.1805	1.7631	1.7519		2.5372	3.3765
H7	2.1937	1.0772	1.9951	3.0848	2.5372	2.5372		2.8760
H8	2.6251	1.9190	1.0164	2.3841	3.3765	3.3765	2.8760

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	127.912		C1	C2	H7	114.814
C2	C1	H4	111.442		C2	C1	H5	110.112
C2	C1	H6	110.112		C2	N3	H8	114.757
N3	C2	H7	117.274		H4	C1	H5	108.733
H4	C1	H6	108.733		H5	C1	H6	107.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.680
2	C	0.115
3	N	-0.614
4	H	0.212
5	H	0.230
6	H	0.230
7	H	0.228
8	H	0.278

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

	x	y	z	Total
	-1.971	-1.661	0.000	2.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.283 -3.730 0.000 y -3.730 -19.325 0.000 z 0.000 0.000 -19.892

Traceless   x y z x -1.674 -3.730 0.000 y -3.730 1.263 0.000 z 0.000 0.000 0.412

Polar 3z2-r2 0.823 x2-y2 -1.958 xy -3.730 xz 0.000 yz 0.000

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

	x	y	z
x	5.049	-0.298	0.000
y	-0.298	3.526	0.000
z	0.000	0.000	2.298

<r²> (average value of r²) Ų

<r2>	50.426
(<r2>)1/2	7.101