All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-22.877600
Energy at 298.15K	-22.881837
HF Energy	-22.877600
Nuclear repulsion energy	35.421640

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/CEP-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'	3688	3325	5.90
2	A'	3455	3114	35.92
3	A'	3344	3014	21.58
4	A'	3309	2983	58.33
5	A'	1633	1472	10.34
6	A'	1550	1397	9.91
7	A'	1386	1249	34.03
8	A'	1272	1146	1.25
9	A'	1181	1064	41.81
10	A'	1039	937	2.97
11	A'	498	449	15.17
12	A"	1037	935	3.39
13	A"	831	749	44.41
14	A"	712	641	166.90
15	A"	561	506	19.02

Unscaled Zero Point Vibrational Energy (zpe) 12747.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 11490.7 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/CEP-31G

A	B	C
2.02956	0.35139	0.29953

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.435	0.000
C2	1.188	-0.345	0.000
N3	-1.215	-0.177	0.000
H4	0.082	1.517	0.000
H5	2.162	0.123	0.000
H6	1.120	-1.422	0.000
H7	-1.988	0.482	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4216	1.3607	1.0851	2.1842	2.1690	1.9883
C2	1.4216		2.4095	2.1661	1.0801	1.0795	3.2819
N3	1.3607	2.4095		2.1337	3.3903	2.6464	1.0153
H4	1.0851	2.1661	2.1337		2.5039	3.1174	2.3141
H5	2.1842	1.0801	3.3903	2.5039		1.8639	4.1649
H6	2.1690	1.0795	2.6464	3.1174	1.8639		3.6446
H7	1.9883	3.2819	1.0153	2.3141	4.1649	3.6446

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.032		C1	C2	H6	119.646
C1	N3	H7	112.804		C2	C1	N3	119.979
C2	C1	H4	118.958		N3	C1	H4	121.062
H5	C2	H6	119.322

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.219
2	C	-0.282
3	N	-0.229
4	H	0.176
5	H	0.150
6	H	0.176
7	H	0.227

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

	x	y	z	Total
	0.853	2.177	0.000	2.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.681 -3.330 0.000 y -3.330 -18.202 0.000 z 0.000 0.000 -20.563

Traceless   x y z x 2.701 -3.330 0.000 y -3.330 0.421 0.000 z 0.000 0.000 -3.122

Polar 3z2-r2 -6.244 x2-y2 1.520 xy -3.330 xz 0.000 yz 0.000

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

	x	y	z
x	5.447	-0.448	0.000
y	-0.448	3.476	0.000
z	0.000	0.000	2.011

<r²> (average value of r²) Ų

<r2>	40.424
(<r2>)1/2	6.358

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-22.876120
Energy at 298.15K	-22.880346
HF Energy	-22.876120
Nuclear repulsion energy	35.457167

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/CEP-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'	3654	3293	10.31
2	A'	3440	3101	50.79
3	A'	3385	3051	13.88
4	A'	3327	2999	19.73
5	A'	1617	1457	6.83
6	A'	1533	1381	4.12
7	A'	1392	1255	41.96
8	A'	1277	1151	0.20
9	A'	1183	1066	51.61
10	A'	1024	923	2.20
11	A'	500	451	13.84
12	A"	1058	954	80.34
13	A"	829	747	102.51
14	A"	705	635	22.72
15	A"	547	493	0.18

Unscaled Zero Point Vibrational Energy (zpe) 12734.2 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 11478.6 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/CEP-31G

A	B	C
1.88755	0.35368	0.29787

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.468	0.000
C2	1.164	-0.354	0.000
N3	-1.286	0.017	0.000
H4	0.112	1.541	0.000
H5	2.150	0.088	0.000
H6	1.092	-1.434	0.000
H7	-1.340	-0.999	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4254	1.3625	1.0789	2.1828	2.1931	1.9873
C2	1.4254		2.4776	2.1678	1.0802	1.0821	2.5857
N3	1.3625	2.4776		2.0685	3.4358	2.7848	1.0176
H4	1.0789	2.1678	2.0685		2.5022	3.1323	2.9265
H5	2.1828	1.0802	3.4358	2.5022		1.8537	3.6549
H6	2.1931	1.0821	2.7848	3.1323	1.8537		2.4699
H7	1.9873	2.5857	1.0176	2.9265	3.6549	2.4699

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	120.568		C1	C2	H6	121.401
C1	N3	H7	112.411		C2	C1	N3	125.401
C2	C1	H4	119.267		N3	C1	H4	115.332
H5	C2	H6	118.031

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.211
2	C	-0.325
3	N	-0.193
4	H	0.199
5	H	0.157
6	H	0.158
7	H	0.215

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

	x	y	z	Total
	2.377	-1.300	0.000	2.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.153 2.793 0.000 y 2.793 -16.077 0.000 z 0.000 0.000 -20.593

Traceless   x y z x -3.818 2.793 0.000 y 2.793 5.297 0.000 z 0.000 0.000 -1.479

Polar 3z2-r2 -2.957 x2-y2 -6.076 xy 2.793 xz 0.000 yz 0.000

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

	x	y	z
x	5.020	-0.137	0.000
y	-0.137	3.748	0.000
z	0.000	0.000	2.049

<r²> (average value of r²) Ų

<r2>	40.369
(<r2>)1/2	6.354