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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-245.235859
Energy at 298.15K
HF Energy	-245.235859
Nuclear repulsion energy	123.275628

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/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'	3769	3632	76.67
2	A'	3748	3612	65.17
3	A'	3612	3481	53.30
4	A'	1820	1753	553.60
5	A'	1624	1565	105.60
6	A'	1416	1364	153.09
7	A'	1222	1178	195.90
8	A'	1072	1033	47.95
9	A'	940	906	56.25
10	A'	575	554	30.71
11	A'	479	462	7.56
12	A"	762	734	20.14
13	A"	589	568	60.47
14	A"	465	448	78.76
15	A"	124i	119i	237.08

Unscaled Zero Point Vibrational Energy (zpe) 10984.1 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10585.3 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/TZVP

A	B	C
0.38339	0.36209	0.18622

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
O2	-0.085	1.342	0.000
N3	1.149	-0.586	0.000
O4	-1.083	-0.703	0.000
H5	2.024	-0.092	0.000
H6	1.138	-1.592	0.000
H7	-1.860	-0.123	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2131	1.3553	1.3676	2.0360	2.0656	1.8771
O2	1.2131		2.2897	2.2757	2.5503	3.1788	2.3016
N3	1.3553	2.2897		2.2351	1.0047	1.0056	3.0441
O4	1.3676	2.2757	2.2351		3.1662	2.3920	0.9689
H5	2.0360	2.5503	1.0047	3.1662		1.7420	3.8834
H6	2.0656	3.1788	1.0056	2.3920	1.7420		3.3377
H7	1.8771	2.3016	3.0441	0.9689	3.8834	3.3377

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.499		C1	N3	H6	121.373
C1	O4	H7	105.636		O2	C1	N3	126.043
O2	C1	O4	123.613		N3	C1	O4	110.344
H5	N3	H6	120.129

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.284
2	O	-0.370
3	N	-0.404
4	O	-0.325
5	H	0.261
6	H	0.256
7	H	0.299

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

	x	y	z	Total
	0.818	-2.556	0.000	2.684
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	4.598	-0.346	0.000
y	-0.346	4.625	0.000
z	0.000	0.000	2.514

<r²> (average value of r²) Ų

<r2>	64.714
(<r2>)1/2	8.045

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-245.235869
Energy at 298.15K	-245.240469
HF Energy	-245.235869
Nuclear repulsion energy	123.259955

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/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	3771	3634	76.39
2	A	3736	3601	60.35
3	A	3604	3473	49.45
4	A	1820	1754	544.65
5	A	1626	1567	102.05
6	A	1416	1364	151.60
7	A	1225	1180	184.99
8	A	1076	1037	59.39
9	A	941	907	55.23
10	A	762	735	23.53
11	A	584	563	65.88
12	A	574	553	33.93
13	A	483	465	22.11
14	A	459	442	56.79
15	A	209	201	244.02

Unscaled Zero Point Vibrational Energy (zpe) 11142.3 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10737.8 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/TZVP

A	B	C
0.38338	0.36178	0.18625

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.127	-0.000
O2	-0.456	1.265	0.004
N3	1.269	-0.243	-0.032
O4	-0.844	-0.977	0.002
H5	1.961	0.477	0.086
H6	1.531	-1.205	0.097
H7	-1.751	-0.638	0.002

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2128	1.3576	1.3671	2.0304	2.0603	1.8771
O2	1.2128		2.2912	2.2752	2.5438	3.1721	2.3019
N3	1.3576	2.2912		2.2367	1.0054	1.0063	3.0461
O4	1.3671	2.2752	2.2367		3.1602	2.3880	0.9690
H5	2.0304	2.5438	1.0054	3.1602		1.7362	3.8771
H6	2.0603	3.1721	1.0063	2.3880	1.7362		3.3329
H7	1.8771	2.3019	3.0461	0.9690	3.8771	3.3329

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.695		C1	N3	H6	120.561
C1	O4	H7	105.672		O2	C1	N3	126.003
O2	C1	O4	123.633		N3	C1	O4	110.352
H5	N3	H6	119.332

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.279
2	O	-0.368
3	N	-0.395
4	O	-0.325
5	H	0.257
6	H	0.253
7	H	0.299

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

	x	y	z	Total
	1.237	-2.078	0.914	2.585
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	4.788	-0.292	-0.005
y	-0.292	4.456	0.006
z	-0.005	0.006	2.528

<r²> (average value of r²) Ų

<r2>	64.724
(<r2>)1/2	8.045