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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-245.193152
Energy at 298.15K
HF Energy	-245.193152
Nuclear repulsion energy	122.105575

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 BLYP/TZVP

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'	3649	3639	61.15
2	A'	3643	3634	59.33
3	A'	3517	3508	45.47
4	A'	1748	1744	501.27
5	A'	1574	1570	88.47
6	A'	1359	1356	117.17
7	A'	1186	1183	199.26
8	A'	1038	1036	53.61
9	A'	886	884	71.02
10	A'	561	560	23.85
11	A'	475	474	7.57
12	A"	733	731	16.53
13	A"	571	570	58.24
14	A"	447	446	73.72
15	A"	97i	97i	227.43

Unscaled Zero Point Vibrational Energy (zpe) 10644.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10617.9 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 BLYP/TZVP

A	B	C
0.37508	0.35581	0.18259

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.136	0.000
O2	-0.098	1.354	0.000
N3	1.165	-0.578	0.000
O4	-1.088	-0.725	0.000
H5	2.040	-0.071	0.000
H6	1.167	-1.590	0.000
H7	-1.875	-0.145	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2221	1.3665	1.3870	2.0504	2.0828	1.8963
O2	1.2221		2.3083	2.3021	2.5694	3.2038	2.3252
N3	1.3665	2.3083		2.2582	1.0108	1.0119	3.0714
O4	1.3870	2.3021	2.2582		3.1956	2.4150	0.9774
H5	2.0504	2.5694	1.0108	3.1956		1.7520	3.9161
H6	2.0828	3.2038	1.0119	2.4150	1.7520		3.3675
H7	1.8963	2.3252	3.0714	0.9774	3.9161	3.3675

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.430		C1	N3	H6	121.543
C1	O4	H7	105.333		O2	C1	N3	126.084
O2	C1	O4	123.724		N3	C1	O4	110.192
H5	N3	H6	120.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.258
2	O	-0.339
3	N	-0.393
4	O	-0.314
5	H	0.252
6	H	0.248
7	H	0.287

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

	x	y	z	Total
	0.975	-2.275	0.000	2.475
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.653 -2.240 0.000 y -2.240 -27.002 0.000 z 0.000 0.000 -24.486

Traceless   x y z x 10.091 -2.240 0.000 y -2.240 -6.932 0.000 z 0.000 0.000 -3.159

Polar 3z2-r2 -6.318 x2-y2 11.349 xy -2.240 xz 0.000 yz 0.000

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

	x	y	z
x	4.925	-0.349	0.000
y	-0.349	4.818	0.000
z	0.000	0.000	2.611

<r²> (average value of r²) Ų

<r2>	65.938
(<r2>)1/2	8.120

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-245.193156
Energy at 298.15K	-245.197581
HF Energy	-245.193156
Nuclear repulsion energy	122.094355

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 BLYP/TZVP

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	3646	3636	68.95
2	A	3643	3634	49.27
3	A	3513	3504	43.36
4	A	1749	1745	496.94
5	A	1575	1571	86.85
6	A	1358	1355	118.00
7	A	1186	1183	189.25
8	A	1040	1037	61.42
9	A	886	884	71.20
10	A	732	730	17.59
11	A	566	565	56.40
12	A	560	558	29.10
13	A	476	475	11.42
14	A	439	438	68.08
15	A	149	148	231.40

Unscaled Zero Point Vibrational Energy (zpe) 10758.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10731.5 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 BLYP/TZVP

A	B	C
0.37507	0.35558	0.18260

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	0.132	-0.000
O2	-0.436	1.285	0.003
N3	1.275	-0.265	-0.025
O4	-0.870	-0.975	0.001
H5	1.988	0.446	0.065
H6	1.526	-1.240	0.074
H7	-1.779	-0.616	0.002

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2216	1.3679	1.3871	2.0477	2.0795	1.8979
O2	1.2216		2.3089	2.3018	2.5663	3.1995	2.3274
N3	1.3679	2.3089		2.2594	1.0112	1.0123	3.0736
O4	1.3871	2.3018	2.2594		3.1926	2.4123	0.9772
H5	2.0477	2.5663	1.0112	3.1926		1.7484	3.9141
H6	2.0795	3.1995	1.0123	2.4123	1.7484		3.3645
H7	1.8979	2.3274	3.0736	0.9772	3.9141	3.3645

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.013		C1	N3	H6	121.046
C1	O4	H7	105.473		O2	C1	N3	126.069
O2	C1	O4	123.733		N3	C1	O4	110.191
H5	N3	H6	119.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.255
2	O	-0.338
3	N	-0.388
4	O	-0.314
5	H	0.250
6	H	0.246
7	H	0.288

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

	x	y	z	Total
	1.482	-1.943	0.291	2.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.352 0.842 0.592 y 0.842 -27.382 -0.163 z 0.592 -0.163 -24.467

Traceless   x y z x 10.573 0.842 0.592 y 0.842 -7.473 -0.163 z 0.592 -0.163 -3.100

Polar 3z2-r2 -6.200 x2-y2 12.030 xy 0.842 xz 0.592 yz -0.163

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

	x	y	z
x	5.090	-0.273	-0.002
y	-0.273	4.664	0.003
z	-0.002	0.003	2.620

<r²> (average value of r²) Ų

<r2>	65.947
(<r2>)1/2	8.121