All results from a given calculation for NH₂COOH (Carbamic acid)

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-240.551152
Energy at 298.15K
HF Energy	-240.551152
Nuclear repulsion energy	121.132244

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/STO-3G

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'	4297	3509	27.91
2	A'	4269	3485	6.34
3	A'	4073	3326	55.60
4	A'	2133	1741	220.30
5	A'	1851	1511	54.06
6	A'	1670	1364	59.85
7	A'	1464	1196	210.21
8	A'	1188	970	11.17
9	A'	1051	858	5.46
10	A'	579	473	32.62
11	A'	469	383	4.93
12	A"	728	595	38.45
13	A"	532	435	89.56
14	A"	461	376	13.08
15	A"	536i	437i	327.73

Unscaled Zero Point Vibrational Energy (zpe) 12114.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 9891.6 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 HF/STO-3G

A	B	C
0.37323	0.34534	0.17937

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	-0.066	1.364	0.000
N3	1.165	-0.628	0.000
O4	-1.116	-0.690	0.000
H5	2.074	-0.180	0.000
H6	1.111	-1.639	0.000
H7	-1.883	-0.066	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2191	1.3992	1.3950	2.0996	2.1036	1.8951
O2	1.2191		2.3416	2.3069	2.6388	3.2260	2.3122
N3	1.3992	2.3416		2.2825	1.0132	1.0134	3.0997
O4	1.3950	2.3069	2.2825		3.2310	2.4213	0.9886
H5	2.0996	2.6388	1.0132	3.2310		1.7491	3.9589
H6	2.1036	3.2260	1.0134	2.4213	1.7491		3.3824
H7	1.8951	2.3122	3.0997	0.9886	3.9589	3.3824

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	120.153		C1	N3	H6	120.526
C1	O4	H7	104.014		O2	C1	N3	126.710
O2	C1	O4	123.743		N3	C1	O4	109.547
H5	N3	H6	119.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.419
2	O	-0.312
3	N	-0.440
4	O	-0.296
5	H	0.209
6	H	0.211
7	H	0.210

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

	x	y	z	Total
	0.534	-1.421	0.000	1.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.399 -2.116 0.000 y -2.116 -23.573 0.000 z 0.000 0.000 -20.886

Traceless   x y z x 6.830 -2.116 0.000 y -2.116 -5.430 0.000 z 0.000 0.000 -1.400

Polar 3z2-r2 -2.801 x2-y2 8.174 xy -2.116 xz 0.000 yz 0.000

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

	x	y	z
x	2.567	-0.266	0.000
y	-0.266	2.601	0.000
z	0.000	0.000	0.366

<r²> (average value of r²) Ų

<r2>	65.358
(<r2>)1/2	8.084

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-240.554558
Energy at 298.15K	-240.559235
HF Energy	-240.554558
Nuclear repulsion energy	120.684034

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/STO-3G

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	4265	3482	5.79
2	A	4172	3407	6.88
3	A	3971	3242	14.63
4	A	2145	1752	160.11
5	A	1923	1570	24.47
6	A	1672	1365	58.16
7	A	1484	1212	117.16
8	A	1278	1043	56.66
9	A	1046	854	11.58
10	A	807	659	227.63
11	A	655	535	93.39
12	A	581	474	25.57
13	A	531	433	96.60
14	A	482	394	0.22
15	A	340	278	42.41

Unscaled Zero Point Vibrational Energy (zpe) 12675.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 10349.3 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/STO-3G

A	B	C
0.37271	0.33902	0.17875

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.137	-0.007
O2	-0.495	1.269	0.013
N3	1.331	-0.231	-0.104
O4	-0.843	-1.007	0.005
H5	1.942	0.497	0.281
H6	1.517	-1.135	0.342
H7	-1.770	-0.663	0.005

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2168	1.4327	1.3917	2.0457	2.0485	1.8964
O2	1.2168		2.3656	2.3033	2.5704	3.1522	2.3155
N3	1.4327	2.3656		2.3111	1.0259	1.0260	3.1328
O4	1.3917	2.3033	2.3111		3.1779	2.3872	0.9889
H5	2.0457	2.5704	1.0259	3.1779		1.6883	3.8994
H6	2.0485	3.1522	1.0260	2.3872	1.6883		3.3377
H7	1.8964	2.3155	3.1328	0.9889	3.8994	3.3377

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	111.551		C1	N3	H6	111.788
C1	O4	H7	104.338		O2	C1	N3	126.268
O2	C1	O4	123.869		N3	C1	O4	109.809
H5	N3	H6	110.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.401
2	O	-0.294
3	N	-0.407
4	O	-0.293
5	H	0.190
6	H	0.192
7	H	0.212

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

	x	y	z	Total
	0.336	-0.895	1.355	1.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.435 1.071 2.404 y 1.071 -24.295 -0.567 z 2.404 -0.567 -20.667

Traceless   x y z x 6.046 1.071 2.404 y 1.071 -5.744 -0.567 z 2.404 -0.567 -0.302

Polar 3z2-r2 -0.604 x2-y2 7.860 xy 1.071 xz 2.404 yz -0.567

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

	x	y	z
x	2.672	-0.176	0.128
y	-0.176	2.462	-0.041
z	0.128	-0.041	0.484

<r²> (average value of r²) Ų

<r2>	65.789
(<r2>)1/2	8.111