All results from a given calculation for CH₂CHNH (vinylazine)

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-133.352095
Energy at 298.15K	-133.356290
HF Energy	-133.352095
Nuclear repulsion energy	64.972481

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 B3LYP/TZVP

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'	3442	3323	0.70
2	A'	3261	3148	3.82
3	A'	3155	3045	3.18
4	A'	3042	2937	47.35
5	A'	1517	1465	7.64
6	A'	1464	1414	3.55
7	A'	1349	1302	35.24
8	A'	1252	1209	4.33
9	A'	1112	1073	23.86
10	A'	1002	967	10.59
11	A'	496	479	12.02
12	A"	1056	1020	0.42
13	A"	831	802	16.09
14	A"	673	650	110.14
15	A"	534	515	7.33

Unscaled Zero Point Vibrational Energy (zpe) 12092.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 11674.0 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 B3LYP/TZVP

A	B	C
2.11308	0.36694	0.31265

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.414	0.000
C2	1.153	-0.370	0.000
N3	-1.191	-0.139	0.000
H4	0.131	1.500	0.000
H5	2.137	0.078	0.000
H6	1.066	-1.449	0.000
H7	-1.915	0.581	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3941	1.3131	1.0946	2.1636	2.1459	1.9223
C2	1.3941		2.3554	2.1313	1.0815	1.0823	3.2120
N3	1.3131	2.3554		2.1061	3.3356	2.6095	1.0213
H4	1.0946	2.1313	2.1061		2.4595	3.0937	2.2429
H5	2.1636	1.0815	3.3356	2.4595		1.8650	4.0835
H6	2.1459	1.0823	2.6095	3.0937	1.8650		3.6065
H7	1.9223	3.2120	1.0213	2.2429	4.0835	3.6065

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.340		C1	C2	H6	119.588
C1	N3	H7	110.242		C2	C1	N3	120.903
C2	C1	H4	117.328		N3	C1	H4	121.768
H5	C2	H6	119.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.130
2	C	-0.158
3	N	-0.233
4	H	0.088
5	H	0.126
6	H	0.130
7	H	0.177

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

	x	y	z	Total
	1.097	1.681	0.000	2.007
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.177 -2.957 0.000 y -2.957 -18.076 0.000 z 0.000 0.000 -20.507

Traceless   x y z x 2.115 -2.957 0.000 y -2.957 0.766 0.000 z 0.000 0.000 -2.881

Polar 3z2-r2 -5.763 x2-y2 0.899 xy -2.957 xz 0.000 yz 0.000

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

	x	y	z
x	7.006	-0.404	0.000
y	-0.404	4.534	0.000
z	0.000	0.000	2.904

<r²> (average value of r²) Ų

<r2>	45.582
(<r2>)1/2	6.751

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-133.351019
Energy at 298.15K	-133.355192
HF Energy	-133.351019
Nuclear repulsion energy	64.977395

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 B3LYP/TZVP

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'	3388	3271	8.19
2	A'	3242	3130	8.16
3	A'	3139	3030	4.05
4	A'	3107	2999	21.01
5	A'	1503	1451	5.72
6	A'	1458	1407	3.38
7	A'	1376	1329	9.14
8	A'	1235	1192	32.93
9	A'	1142	1102	29.86
10	A'	991	957	0.46
11	A'	498	481	8.90
12	A"	1076	1039	55.83
13	A"	828	800	67.40
14	A"	682	658	10.24
15	A"	492	475	0.20

Unscaled Zero Point Vibrational Energy (zpe) 12077.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 11659.9 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 B3LYP/TZVP

A	B	C
1.97907	0.36956	0.31141

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.446	0.000
C2	1.129	-0.375	0.000
N3	-1.255	0.061	0.000
H4	0.160	1.524	0.000
H5	2.127	0.042	0.000
H6	1.030	-1.455	0.000
H7	-1.303	-0.963	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7
C1		1.3957	1.3128	1.0900	2.1651	2.1623	1.9191
C2	1.3957		2.4231	2.1321	1.0820	1.0843	2.5014
N3	1.3128	2.4231		2.0355	3.3821	2.7424	1.0254
H4	1.0900	2.1321	2.0355		2.4632	3.1038	2.8857
H5	2.1651	1.0820	3.3821	2.4632		1.8556	3.5740
H6	2.1623	1.0843	2.7424	3.1038	1.8556		2.3842
H7	1.9191	2.5014	1.0254	2.8857	3.5740	2.3842

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H5	121.295		C1	C2	H6	120.839
C1	N3	H7	109.721		C2	C1	N3	126.905
C2	C1	H4	117.604		N3	C1	H4	115.491
H5	C2	H6	117.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.086
2	C	-0.222
3	N	-0.227
4	H	0.119
5	H	0.126
6	H	0.130
7	H	0.160

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

	x	y	z	Total
	2.224	-1.109	0.000	2.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.337 2.240 0.000 y 2.240 -16.531 0.000 z 0.000 0.000 -20.486

Traceless   x y z x -2.829 2.240 0.000 y 2.240 4.381 0.000 z 0.000 0.000 -1.552

Polar 3z2-r2 -3.104 x2-y2 -4.807 xy 2.240 xz 0.000 yz 0.000

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

	x	y	z
x	6.797	-0.225	0.000
y	-0.225	4.632	0.000
z	0.000	0.000	2.902

<r²> (average value of r²) Ų

<r2>	45.559
(<r2>)1/2	6.750