All results from a given calculation for CHONH₂ (formamide)

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-169.830365
Energy at 298.15K	-169.834027
HF Energy	-169.830365
Nuclear repulsion energy	71.489566

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 M06-2X/6-31G(2df,p)

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'	3786	3606	57.00
2	A'	3639	3466	50.89
3	A'	3033	2888	92.79
4	A'	1883	1794	382.83
5	A'	1613	1536	80.91
6	A'	1443	1374	3.88
7	A'	1283	1222	107.06
8	A'	1060	1010	2.81
9	A'	570	543	12.04
10	A"	1070	1020	0.15
11	A"	654	623	18.33
12	A"	191	182	212.85

Unscaled Zero Point Vibrational Energy (zpe) 10113.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9631.9 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 M06-2X/6-31G(2df,p)

A	B	C
2.46549	0.38201	0.33076

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.419	0.000
O2	1.191	0.242	0.000
N3	-0.932	-0.568	0.000
H4	-0.462	1.425	0.000
H5	-0.627	-1.528	0.000
H6	-1.915	-0.368	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2037	1.3572	1.1073	2.0446	2.0701
O2	1.2037		2.2719	2.0324	2.5367	3.1650
N3	1.3572	2.2719		2.0475	1.0067	1.0037
H4	1.1073	2.0324	2.0475		2.9569	2.3071
H5	2.0446	2.5367	1.0067	2.9569		1.7338
H6	2.0701	3.1650	1.0037	2.3071	1.7338

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	119.001		C1	N3	H6	121.812
O2	C1	N3	124.927		O2	C1	H4	123.103
N3	C1	H4	111.970		H5	N3	H6	119.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.222
2	O	-0.352
3	N	-0.537
4	H	0.090
5	H	0.289
6	H	0.287

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

	x	y	z	Total
	-3.689	-0.723	0.000	3.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.629 -0.101 0.000 y -0.101 -14.508 0.000 z 0.000 0.000 -18.356

Traceless   x y z x -1.197 -0.101 0.000 y -0.101 3.485 0.000 z 0.000 0.000 -2.288

Polar 3z2-r2 -4.575 x2-y2 -3.121 xy -0.101 xz 0.000 yz 0.000

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

	x	y	z
x	4.131	0.279	0.000
y	0.279	3.417	0.000
z	0.000	0.000	1.857

<r²> (average value of r²) Ų

<r2>	40.443
(<r2>)1/2	6.360

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-169.830339
Energy at 298.15K	-169.833906
HF Energy	-169.830339
Nuclear repulsion energy	71.486184

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 M06-2X/6-31G(2df,p)

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	3785	3605	57.44
2	A	3638	3464	51.85
3	A	3017	2874	95.07
4	A	1881	1791	386.30
5	A	1613	1536	82.60
6	A	1436	1368	3.58
7	A	1284	1223	105.78
8	A	1073	1022	0.14
9	A	1059	1009	2.64
10	A	642	611	14.71
11	A	568	541	12.12
12	A	136	129	216.53

Unscaled Zero Point Vibrational Energy (zpe) 10065.2 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9586.1 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 M06-2X/6-31G(2df,p)

A	B	C
2.46632	0.38193	0.33071

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.164	0.386	-0.000
O2	1.189	-0.245	0.000
N3	-1.079	-0.157	-0.000
H4	0.135	1.492	0.000
H5	-1.172	-1.159	0.000
H6	-1.905	0.414	0.001

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2038	1.3565	1.1064	2.0424	2.0688
O2	1.2038		2.2702	2.0321	2.5319	3.1632
N3	1.3565	2.2702		2.0473	1.0064	1.0032
H4	1.1064	2.0321	2.0473		2.9553	2.3068
H5	2.0424	2.5319	1.0064	2.9553		1.7346
H6	2.0688	3.1632	1.0032	2.3068	1.7346

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.873		C1	N3	H6	121.781
O2	C1	N3	124.810		O2	C1	H4	123.133
N3	C1	H4	112.057		H5	N3	H6	119.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.222
2	O	-0.352
3	N	-0.537
4	H	0.091
5	H	0.289
6	H	0.287

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

	x	y	z	Total
	-3.679	0.779	0.002	3.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.222 1.053 -0.004 y 1.053 -14.914 0.000 z -0.004 0.000 -18.356

Traceless   x y z x -0.587 1.053 -0.004 y 1.053 2.875 0.000 z -0.004 0.000 -2.288

Polar 3z2-r2 -4.576 x2-y2 -2.308 xy 1.053 xz -0.004 yz 0.000

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

	x	y	z
x	4.216	-0.065	0.000
y	-0.065	3.339	0.000
z	0.000	0.000	1.856

<r²> (average value of r²) Ų

<r2>	40.446
(<r2>)1/2	6.360