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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-245.185986
Energy at 298.15K
HF Energy	-245.185986
Nuclear repulsion energy	122.892804

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 TPSSh/aug-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'	3748	3625	77.45
2	A'	3740	3618	55.52
3	A'	3597	3479	46.72
4	A'	1804	1745	539.67
5	A'	1610	1557	104.01
6	A'	1411	1365	133.89
7	A'	1222	1182	189.87
8	A'	1064	1029	37.96
9	A'	940	909	51.22
10	A'	564	546	32.10
11	A'	470	455	6.95
12	A"	762	737	16.10
13	A"	591	572	54.79
14	A"	484	468	64.63
15	A"	106i	103i	201.73

Unscaled Zero Point Vibrational Energy (zpe) 10950.3 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 10592.2 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 TPSSh/aug-cc-pVDZ

A	B	C
0.38103	0.35989	0.18508

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
O2	-0.081	1.348	0.000
N3	1.151	-0.592	0.000
O4	-1.088	-0.701	0.000
H5	2.028	-0.098	0.000
H6	1.135	-1.601	0.000
H7	-1.859	-0.110	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2202	1.3588	1.3697	2.0411	2.0701	1.8744
O2	1.2202		2.2983	2.2830	2.5574	3.1897	2.2987
N3	1.3588	2.2983		2.2417	1.0076	1.0085	3.0481
O4	1.3697	2.2830	2.2417		3.1747	2.3987	0.9713
H5	2.0411	2.5574	1.0076	3.1747		1.7485	3.8874
H6	2.0701	3.1897	1.0085	2.3987	1.7485		3.3449
H7	1.8744	2.2987	3.0481	0.9713	3.8874	3.3449

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.458		C1	N3	H6	121.253
C1	O4	H7	105.120		O2	C1	N3	125.959
O2	C1	O4	123.550		N3	C1	O4	110.491
H5	N3	H6	120.289

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.917
2	O	-0.504
3	N	-0.025
4	O	-0.448
5	H	-0.050
6	H	-0.046
7	H	0.156

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

	x	y	z	Total
	0.853	-2.614	0.000	2.749
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.439	-0.332	0.000
y	-0.332	5.347	0.000
z	0.000	0.000	3.386

<r²> (average value of r²) Ų

<r2>	65.147
(<r2>)1/2	8.071

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-245.185993
Energy at 298.15K	-245.190562
HF Energy	-245.185993
Nuclear repulsion energy	122.875215

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 TPSSh/aug-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	3751	3628	75.42
2	A	3728	3606	54.09
3	A	3587	3470	42.89
4	A	1804	1745	530.65
5	A	1610	1557	100.72
6	A	1410	1364	132.42
7	A	1224	1184	182.41
8	A	1068	1033	47.19
9	A	941	910	50.37
10	A	761	736	18.83
11	A	586	567	66.52
12	A	565	546	32.67
13	A	487	471	44.09
14	A	465	450	15.91
15	A	183	177	210.18

Unscaled Zero Point Vibrational Energy (zpe) 11084.8 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 10722.3 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 TPSSh/aug-cc-pVDZ

A	B	C
0.38106	0.35954	0.18511

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.125	-0.000
O2	-0.468	1.266	0.004
N3	1.275	-0.234	-0.032
O4	-0.839	-0.986	0.002
H5	1.962	0.494	0.085
H6	1.544	-1.198	0.098
H7	-1.748	-0.643	0.002

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2199	1.3611	1.3693	2.0356	2.0647	1.8746
O2	1.2199		2.2999	2.2824	2.5512	3.1830	2.2988
N3	1.3611	2.2999		2.2434	1.0084	1.0093	3.0502
O4	1.3693	2.2824	2.2434		3.1690	2.3946	0.9714
H5	2.0356	2.5512	1.0084	3.1690		1.7429	3.8813
H6	2.0647	3.1830	1.0093	2.3946	1.7429		3.3400
H7	1.8746	2.2988	3.0502	0.9714	3.8813	3.3400

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.663		C1	N3	H6	120.436
C1	O4	H7	105.156		O2	C1	N3	125.935
O2	C1	O4	123.551		N3	C1	O4	110.503
H5	N3	H6	119.501

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.917
2	O	-0.502
3	N	-0.044
4	O	-0.447
5	H	-0.043
6	H	-0.040
7	H	0.158

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

	x	y	z	Total
	1.386	-2.157	0.732	2.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.613	-0.248	-0.016
y	-0.248	5.173	0.006
z	-0.016	0.006	3.387

<r²> (average value of r²) Ų

<r2>	65.155
(<r2>)1/2	8.072