All results from a given calculation for CHONH₂ (formamide)

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-169.659925
Energy at 298.15K	-169.663991
HF Energy	-169.659925
Nuclear repulsion energy	70.634732

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 HSEh1PBE/6-31G

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'	3782	3618	36.66
2	A'	3635	3477	34.49
3	A'	3050	2917	96.94
4	A'	1778	1701	348.74
5	A'	1680	1608	51.26
6	A'	1442	1380	14.92
7	A'	1319	1262	96.96
8	A'	1091	1043	2.19
9	A'	572	547	12.26
10	A"	1062	1016	0.00
11	A"	696	666	239.41
12	A"	555	531	190.19

Unscaled Zero Point Vibrational Energy (zpe) 10330.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9882.4 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 HSEh1PBE/6-31G

A	B	C
2.42500	0.37221	0.32268

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.422	0.000
O2	1.219	0.204	0.000
N3	-0.959	-0.541	0.000
H4	-0.415	1.441	0.000
H5	-0.685	-1.511	0.000
H6	-1.938	-0.311	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2379	1.3589	1.1001	2.0504	2.0719
O2	1.2379		2.3013	2.0488	2.5618	3.1981
N3	1.3589	2.3013		2.0552	1.0077	1.0054
H4	1.1001	2.0488	2.0552		2.9640	2.3218
H5	2.0504	2.5618	1.0077	2.9640		1.7343
H6	2.0719	3.1981	1.0054	2.3218	1.7343

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	119.342		C1	N3	H6	121.688
O2	C1	N3	124.737		O2	C1	H4	122.288
N3	C1	H4	112.975		H5	N3	H6	118.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.350
2	O	-0.452
3	N	-0.744
4	H	0.140
5	H	0.358
6	H	0.348

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

	x	y	z	Total
	-4.173	-0.647	0.000	4.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -18.379 -0.010 0.000 y -0.010 -14.545 0.000 z 0.000 0.000 -18.672

Traceless   x y z x -1.771 -0.010 0.000 y -0.010 3.980 0.000 z 0.000 0.000 -2.209

Polar 3z2-r2 -4.419 x2-y2 -3.834 xy -0.010 xz 0.000 yz 0.000

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

	x	y	z
x	4.191	0.254	0.000
y	0.254	3.029	0.000
z	0.000	0.000	1.194

<r²> (average value of r²) Ų

<r2>	41.358
(<r2>)1/2	6.431

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-169.659923
Energy at 298.15K	-169.663987
HF Energy	-169.659923
Nuclear repulsion energy	70.632640

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 HSEh1PBE/6-31G

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	3782	3618	36.69
2	A	3636	3478	34.52
3	A	3049	2917	96.59
4	A	1777	1700	349.32
5	A	1680	1607	50.20
6	A	1442	1379	14.87
7	A	1320	1263	97.11
8	A	1090	1042	2.14
9	A	1063	1017	0.00
10	A	697	667	240.86
11	A	571	546	12.28
12	A	552	528	188.65

Unscaled Zero Point Vibrational Energy (zpe) 10328.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9880.4 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 HSEh1PBE/6-31G

A	B	C
2.42362	0.37227	0.32270

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.151	0.394	0.000
O2	-1.211	-0.246	0.000
N3	1.089	-0.161	-0.000
H4	-0.130	1.494	-0.001
H5	1.179	-1.165	-0.000
H6	1.922	0.402	0.001

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2383	1.3587	1.1002	2.0499	2.0725
O2	1.2383		2.3011	2.0486	2.5607	3.1986
N3	1.3587	2.3011		2.0562	1.0078	1.0052
H4	1.1002	2.0486	2.0562		2.9645	2.3247
H5	2.0499	2.5607	1.0078	2.9645		1.7337
H6	2.0725	3.1986	1.0052	2.3247	1.7337

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	119.300		C1	N3	H6	121.788
O2	C1	N3	124.705		O2	C1	H4	122.226
N3	C1	H4	113.069		H5	N3	H6	118.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.350
2	O	-0.453
3	N	-0.744
4	H	0.141
5	H	0.358
6	H	0.349

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

	x	y	z	Total
	4.129	0.891	0.003	4.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.890 -1.280 0.006 y -1.280 -15.031 0.001 z 0.006 0.001 -18.672

Traceless   x y z x -1.038 -1.280 0.006 y -1.280 3.250 0.001 z 0.006 0.001 -2.211

Polar 3z2-r2 -4.423 x2-y2 -2.859 xy -1.280 xz 0.006 yz 0.001

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

	x	y	z
x	4.211	0.199	0.000
y	0.199	3.008	0.000
z	0.000	0.000	1.194

<r²> (average value of r²) Ų

<r2>	41.356
(<r2>)1/2	6.431