All results from a given calculation for CHONH₂ (formamide)

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-168.897624
Energy at 298.15K	-168.901688
HF Energy	-168.897624
Nuclear repulsion energy	70.652667

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 wB97X-D/3-21G*

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'	3726	3531	38.30
2	A'	3595	3408	36.87
3	A'	2999	2842	108.49
4	A'	1804	1710	278.48
5	A'	1688	1600	63.84
6	A'	1467	1391	9.68
7	A'	1296	1229	105.20
8	A'	1089	1032	4.84
9	A'	582	552	10.80
10	A"	1093	1036	0.32
11	A"	693	656	200.13
12	A"	539	511	207.38

Unscaled Zero Point Vibrational Energy (zpe) 10285.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 9748.6 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 wB97X-D/3-21G*

A	B	C
2.45611	0.37077	0.32214

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.414	0.000
O2	1.214	0.246	0.000
N3	-0.949	-0.568	0.000
H4	-0.475	1.411	0.000
H5	-0.657	-1.536	0.000
H6	-1.937	-0.357	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2257	1.3656	1.1040	2.0578	2.0845
O2	1.2257		2.3115	2.0517	2.5840	3.2081
N3	1.3656	2.3115		2.0343	1.0119	1.0096
H4	1.1040	2.0517	2.0343		2.9525	2.2937
H5	2.0578	2.5840	1.0119	2.9525		1.7405
H6	2.0845	3.2081	1.0096	2.2937	1.7405

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	119.140		C1	N3	H6	121.999
O2	C1	N3	126.175		O2	C1	H4	123.352
N3	C1	H4	110.474		H5	N3	H6	118.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.428
2	O	-0.494
3	N	-0.787
4	H	0.176
5	H	0.342
6	H	0.336

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

	x	y	z	Total
	-3.857	-0.762	0.000	3.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.686 -0.057 0.000 y -0.057 -14.366 0.000 z 0.000 0.000 -18.262

Traceless   x y z x -1.372 -0.057 0.000 y -0.057 3.608 0.000 z 0.000 0.000 -2.236

Polar 3z2-r2 -4.472 x2-y2 -3.320 xy -0.057 xz 0.000 yz 0.000

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

	x	y	z
x	3.679	0.215	0.000
y	0.215	2.785	0.000
z	0.000	0.000	0.935

<r²> (average value of r²) Ų

<r2>	41.147
(<r2>)1/2	6.415

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-168.897616
Energy at 298.15K	-168.901674
HF Energy	-168.897616
Nuclear repulsion energy	70.656693

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 wB97X-D/3-21G*

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	3726	3531	38.82
2	A	3594	3406	36.82
3	A	3001	2844	108.92
4	A	1803	1708	280.20
5	A	1688	1600	62.39
6	A	1461	1384	9.07
7	A	1297	1230	105.32
8	A	1095	1038	0.32
9	A	1089	1032	4.85
10	A	684	648	194.36
11	A	582	551	10.81
12	A	536	508	213.22

Unscaled Zero Point Vibrational Energy (zpe) 10277.7 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 9741.2 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 wB97X-D/3-21G*

A	B	C
2.45715	0.37080	0.32218

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.157	0.388	-0.008
O2	1.214	-0.242	0.006
N3	-1.093	-0.160	-0.013
H4	0.109	1.488	0.004
H5	-1.187	-1.167	0.016
H6	-1.924	0.409	0.066

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2298	1.3652	1.1016	2.0558	2.0829
O2	1.2298		2.3085	2.0527	2.5731	3.2052
N3	1.3652	2.3085		2.0400	1.0123	1.0101
H4	1.1016	2.0527	2.0400		2.9551	2.3026
H5	2.0558	2.5731	1.0123	2.9551		1.7410
H6	2.0829	3.2052	1.0101	2.3026	1.7410

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.948		C1	N3	H6	121.826
O2	C1	N3	125.561		O2	C1	H4	123.295
N3	C1	H4	111.132		H5	N3	H6	118.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.428
2	O	-0.495
3	N	-0.787
4	H	0.176
5	H	0.342
6	H	0.336

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

	x	y	z	Total
	-3.865	0.737	-0.004	3.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.259 1.111 0.004 y 1.111 -14.793 0.003 z 0.004 0.003 -18.261

Traceless   x y z x -0.732 1.111 0.004 y 1.111 2.967 0.003 z 0.004 0.003 -2.236

Polar 3z2-r2 -4.471 x2-y2 -2.466 xy 1.111 xz 0.004 yz 0.003

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

	x	y	z
x	3.705	-0.155	0.000
y	-0.155	2.762	0.000
z	0.000	0.000	0.935

<r²> (average value of r²) Ų

<r2>	41.143
(<r2>)1/2	6.414