All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-132.428065
Energy at 298.15K	-132.432343
HF Energy	-132.428065
Nuclear repulsion energy	64.291258

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/SDD

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'	3676	3310	3.23
2	A'	3459	3114	18.19
3	A'	3339	3007	15.11
4	A'	3305	2976	47.13
5	A'	1641	1477	9.40
6	A'	1575	1418	9.08
7	A'	1398	1259	38.63
8	A'	1278	1151	0.77
9	A'	1179	1061	44.72
10	A'	1059	953	2.10
11	A'	509	458	15.59
12	A"	1063	957	1.98
13	A"	882	794	43.18
14	A"	719	648	145.76
15	A"	574	517	25.06

Unscaled Zero Point Vibrational Energy (zpe) 12827.7 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 11550.0 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/SDD

A	B	C
2.07873	0.35703	0.30470

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.427	0.000
C2	1.179	-0.328	0.000
N3	-1.205	-0.186	0.000
H4	0.079	1.505	0.000
H5	2.142	0.145	0.000
H6	1.130	-1.400	0.000
H7	-1.987	0.456	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4004	1.3523	1.0800	2.1610	2.1488	1.9875
C2	1.4004		2.3886	2.1379	1.0735	1.0731	3.2621
N3	1.3523	2.3886		2.1226	3.3641	2.6323	1.0117
H4	1.0800	2.1379	2.1226		2.4715	3.0893	2.3167
H5	2.1610	1.0735	3.3641	2.4715		1.8475	4.1415
H6	2.1488	1.0731	2.6323	3.0893	1.8475		3.6282
H7	1.9875	3.2621	1.0117	2.3167	4.1415	3.6282

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.179		C1	C2	H6	120.042
C1	N3	H7	113.657		C2	C1	N3	120.378
C2	C1	H4	118.489		N3	C1	H4	121.133
H5	C2	H6	118.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.066
2	C	-0.375
3	N	-0.384
4	H	0.178
5	H	0.185
6	H	0.205
7	H	0.257

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

	x	y	z	Total
	0.744	2.104	0.000	2.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.540 -3.313 0.000 y -3.313 -18.379 0.000 z 0.000 0.000 -20.729

Traceless   x y z x 3.014 -3.313 0.000 y -3.313 0.255 0.000 z 0.000 0.000 -3.269

Polar 3z2-r2 -6.539 x2-y2 1.839 xy -3.313 xz 0.000 yz 0.000

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

	x	y	z
x	5.402	-0.323	0.000
y	-0.323	3.540	0.000
z	0.000	0.000	1.842

<r²> (average value of r²) Ų

<r2>	46.356
(<r2>)1/2	6.809

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-132.427454
Energy at 298.15K	-132.431730
HF Energy	-132.427454
Nuclear repulsion energy	64.262142

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/SDD

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'	3647	3284	5.96
2	A'	3444	3101	27.56
3	A'	3386	3049	16.84
4	A'	3322	2992	13.27
5	A'	1627	1465	8.31
6	A'	1555	1400	3.11
7	A'	1416	1275	40.91
8	A'	1277	1150	1.06
9	A'	1192	1073	53.03
10	A'	1045	941	1.78
11	A'	516	464	11.94
12	A"	1071	965	72.11
13	A"	877	789	91.73
14	A"	719	648	35.14
15	A"	565	509	0.14

Unscaled Zero Point Vibrational Energy (zpe) 12829.7 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 11551.9 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/SDD

A	B	C
1.93081	0.35985	0.30332

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	1.156	-0.337	0.000
N3	-1.275	0.006	0.000
H4	0.102	1.529	0.000
H5	2.132	0.107	0.000
H6	1.096	-1.411	0.000
H7	-1.341	-1.005	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4040	1.3530	1.0732	2.1611	2.1687	1.9862
C2	1.4040		2.4543	2.1429	1.0730	1.0758	2.5839
N3	1.3530	2.4543		2.0522	3.4082	2.7617	1.0137
H4	1.0732	2.1429	2.0522		2.4785	3.1035	2.9156
H5	2.1611	1.0730	3.4082	2.4785		1.8387	3.6465
H6	2.1687	1.0758	2.7617	3.1035	1.8387		2.4697
H7	1.9862	2.5839	1.0137	2.9156	3.6465	2.4697

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	120.914		C1	C2	H6	121.416
C1	N3	H7	113.335		C2	C1	N3	125.784
C2	C1	H4	119.175		N3	C1	H4	115.041
H5	C2	H6	117.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.052
2	C	-0.415
3	N	-0.367
4	H	0.208
5	H	0.196
6	H	0.188
7	H	0.243

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

	x	y	z	Total
	2.266	-1.279	0.000	2.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.969 2.638 0.000 y 2.638 -16.210 0.000 z 0.000 0.000 -20.749

Traceless   x y z x -3.490 2.638 0.000 y 2.638 5.149 0.000 z 0.000 0.000 -1.660

Polar 3z2-r2 -3.320 x2-y2 -5.759 xy 2.638 xz 0.000 yz 0.000

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

	x	y	z
x	4.993	-0.050	0.000
y	-0.050	3.810	0.000
z	0.000	0.000	1.876

<r²> (average value of r²) Ų

<r2>	46.510
(<r2>)1/2	6.820