All results from a given calculation for CHONH₂ (formamide)

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-169.715001
Energy at 298.15K	-169.718497
HF Energy	-169.715001
Nuclear repulsion energy	71.224422

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 PBE1PBE/cc-pVDZ

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'	3758	3614	47.16
2	A'	3605	3466	34.40
3	A'	2951	2837	115.01
4	A'	1867	1795	385.25
5	A'	1590	1529	72.72
6	A'	1413	1359	4.45
7	A'	1290	1240	85.53
8	A'	1059	1018	1.06
9	A'	566	544	11.59
10	A"	1051	1011	0.51
11	A"	656	631	16.05
12	A"	92	88	208.25

Unscaled Zero Point Vibrational Energy (zpe) 9948.6 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9565.6 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 PBE1PBE/cc-pVDZ

A	B	C
2.44870	0.37956	0.32862

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.418	0.000
O2	1.197	0.236	0.000
N3	-0.936	-0.564	0.000
H4	-0.465	1.434	0.000
H5	-0.634	-1.530	0.000
H6	-1.923	-0.353	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2102	1.3560	1.1174	2.0488	2.0714
O2	1.2102		2.2773	2.0484	2.5441	3.1744
N3	1.3560	2.2773		2.0520	1.0125	1.0094
H4	1.1174	2.0484	2.0520		2.9688	2.3055
H5	2.0488	2.5441	1.0125	2.9688		1.7455
H6	2.0714	3.1744	1.0094	2.3055	1.7455

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	119.053		C1	N3	H6	121.568
O2	C1	N3	125.001		O2	C1	H4	123.244
N3	C1	H4	111.755		H5	N3	H6	119.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.178
2	O	-0.275
3	N	-0.137
4	H	0.006
5	H	0.117
6	H	0.112

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

	x	y	z	Total
	-3.726	-0.793	0.000	3.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.571 -0.006 0.000 y -0.006 -14.650 0.000 z 0.000 0.000 -18.281

Traceless   x y z x -1.106 -0.006 0.000 y -0.006 3.276 0.000 z 0.000 0.000 -2.170

Polar 3z2-r2 -4.340 x2-y2 -2.922 xy -0.006 xz 0.000 yz 0.000

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

	x	y	z
x	4.109	0.240	0.000
y	0.240	3.378	0.000
z	0.000	0.000	1.584

<r²> (average value of r²) Ų

<r2>	40.651
(<r2>)1/2	6.376

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-169.715000
Energy at 298.15K	-169.718490
HF Energy	-169.715000
Nuclear repulsion energy	71.224829

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 PBE1PBE/cc-pVDZ

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	3758	3613	47.21
2	A	3604	3466	34.40
3	A	2951	2838	114.92
4	A	1867	1795	385.12
5	A	1590	1528	72.74
6	A	1413	1359	4.42
7	A	1290	1241	85.44
8	A	1059	1018	1.05
9	A	1052	1011	0.52
10	A	657	632	16.23
11	A	566	544	11.60
12	A	88	84	208.03

Unscaled Zero Point Vibrational Energy (zpe) 9947.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9564.0 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 PBE1PBE/cc-pVDZ

A	B	C
2.44811	0.37960	0.32865

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.161	0.385	0.000
O2	1.195	-0.244	0.000
N3	-1.081	-0.159	-0.000
H4	0.125	1.502	-0.000
H5	-1.176	-1.167	0.000
H6	-1.910	0.417	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2103	1.3559	1.1174	2.0485	2.0713
O2	1.2103		2.2772	2.0483	2.5435	3.1743
N3	1.3559	2.2772		2.0522	1.0126	1.0093
H4	1.1174	2.0483	2.0522		2.9689	2.3059
H5	2.0485	2.5435	1.0126	2.9689		1.7457
H6	2.0713	3.1743	1.0093	2.3059	1.7457

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	119.027		C1	N3	H6	121.572
O2	C1	N3	124.989		O2	C1	H4	123.226
N3	C1	H4	111.785		H5	N3	H6	119.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.178
2	O	-0.275
3	N	-0.137
4	H	0.006
5	H	0.117
6	H	0.112

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

	x	y	z	Total
	-3.744	0.708	0.001	3.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.141 1.037 -0.001 y 1.037 -15.080 -0.000 z -0.001 -0.000 -18.281

Traceless   x y z x -0.460 1.037 -0.001 y 1.037 2.631 -0.000 z -0.001 -0.000 -2.170

Polar 3z2-r2 -4.340 x2-y2 -2.061 xy 1.037 xz -0.001 yz -0.000

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

	x	y	z
x	4.170	-0.092	0.000
y	-0.092	3.317	0.000
z	0.000	0.000	1.584

<r²> (average value of r²) Ų

<r2>	40.649
(<r2>)1/2	6.376