All results from a given calculation for HOCHNH (hydroxymethylimine)

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-168.989229
Energy at 298.15K	-168.993320
HF Energy	-168.989229
Nuclear repulsion energy	71.952390

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/aug-cc-pVQZ

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'	4183	3800	127.26
2	A'	3770	3425	18.01
3	A'	3221	2926	44.67
4	A'	1909	1734	289.51
5	A'	1556	1414	26.86
6	A'	1445	1313	216.61
7	A'	1290	1172	57.81
8	A'	1151	1046	200.41
9	A'	671	609	0.79
10	A"	1174	1067	3.92
11	A"	908	825	62.64
12	A"	396	360	82.33

Unscaled Zero Point Vibrational Energy (zpe) 10837.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9845.9 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/aug-cc-pVQZ

A	B	C
2.79179	0.37893	0.33364

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.363	0.000
O2	-0.990	-0.527	0.000
N3	1.182	-0.005	0.000
H4	-0.326	1.396	0.000
H5	-1.830	-0.106	0.000
H6	1.802	0.779	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3315	1.2382	1.0826	1.8888	1.8489
O2	1.3315		2.2346	2.0340	0.9388	3.0821
N3	1.2382	2.2346		2.0579	3.0136	0.9984
H4	1.0826	2.0340	2.0579		2.1250	2.2151
H5	1.8888	0.9388	3.0136	2.1250		3.7374
H6	1.8489	3.0821	0.9984	2.2151	3.7374

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.427		C1	N3	H6	111.059
O2	C1	N3	120.781		O2	C1	H4	114.424
N3	C1	H4	124.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.165
2	O	-0.616
3	N	-0.656
4	H	0.496
5	H	0.328
6	H	0.284

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

	x	y	z	Total
	-2.252	3.334	0.000	4.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -14.303 1.158 0.000 y 1.158 -17.947 0.000 z 0.000 0.000 -18.997

Traceless   x y z x 4.169 1.158 0.000 y 1.158 -1.296 0.000 z 0.000 0.000 -2.873

Polar 3z2-r2 -5.746 x2-y2 3.644 xy 1.158 xz 0.000 yz 0.000

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

	x	y	z
x	5.039	-0.052	0.000
y	-0.052	3.448	0.000
z	0.000	0.000	2.781

<r²> (average value of r²) Ų

<r2>	40.577
(<r2>)1/2	6.370

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-168.998243
Energy at 298.15K	-169.002498
HF Energy	-168.998243
Nuclear repulsion energy	72.267005

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/aug-cc-pVQZ

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'	4100	3725	97.53
2	A'	3774	3429	18.67
3	A'	3285	2984	26.87
4	A'	1878	1707	385.26
5	A'	1534	1393	37.54
6	A'	1474	1339	4.35
7	A'	1298	1179	119.59
8	A'	1163	1057	202.24
9	A'	644	585	52.25
10	A"	1187	1078	0.11
11	A"	909	826	35.97
12	A"	628	571	194.89

Unscaled Zero Point Vibrational Energy (zpe) 10936.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9935.7 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/aug-cc-pVQZ

A	B	C
2.48589	0.39309	0.33942

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.406	0.000
O2	-1.095	-0.338	0.000
N3	1.143	-0.080	0.000
H4	-0.245	1.456	0.000
H5	-0.845	-1.249	0.000
H6	1.848	0.627	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3239	1.2422	1.0783	1.8589	1.8608
O2	1.3239		2.2526	1.9855	0.9445	3.0966
N3	1.2422	2.2526		2.0707	2.3068	0.9980
H4	1.0783	1.9855	2.0707		2.7714	2.2514
H5	1.8589	0.9445	2.3068	2.7714		3.2821
H6	1.8608	3.0966	0.9980	2.2514	3.2821

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.916		C1	N3	H6	111.864
O2	C1	N3	122.731		O2	C1	H4	111.072
N3	C1	H4	126.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.138
2	O	-0.639
3	N	-0.696
4	H	0.554
5	H	0.365
6	H	0.277

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

	x	y	z	Total
	-0.143	1.143	0.000	1.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -19.925 3.319 0.000 y 3.319 -14.050 0.000 z 0.000 0.000 -18.988

Traceless   x y z x -3.406 3.319 0.000 y 3.319 5.407 0.000 z 0.000 0.000 -2.001

Polar 3z2-r2 -4.001 x2-y2 -5.876 xy 3.319 xz 0.000 yz 0.000

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

	x	y	z
x	4.682	-0.052	0.000
y	-0.052	3.666	0.000
z	0.000	0.000	2.767

<r²> (average value of r²) Ų

<r2>	39.974
(<r2>)1/2	6.322