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

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-245.244140
Energy at 298.15K
HF Energy	-245.244140
Nuclear repulsion energy	123.390684

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-pVTZ

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'	3758	3627	79.18
2	A'	3746	3615	61.32
3	A'	3609	3484	49.79
4	A'	1806	1743	545.97
5	A'	1617	1561	98.95
6	A'	1413	1364	142.72
7	A'	1218	1175	184.49
8	A'	1067	1030	50.47
9	A'	943	910	51.27
10	A'	572	552	31.63
11	A'	475	458	7.17
12	A"	771	744	17.21
13	A"	587	567	47.77
14	A"	474	457	72.12
15	A"	154i	149i	200.25

Unscaled Zero Point Vibrational Energy (zpe) 10950.4 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 10569.3 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-pVTZ

A	B	C
0.38468	0.36220	0.18655

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	-0.076	1.341	0.000
N3	1.145	-0.594	0.000
O4	-1.088	-0.694	0.000
H5	2.021	-0.103	0.000
H6	1.129	-1.597	0.000
H7	-1.857	-0.106	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2129	1.3549	1.3646	2.0340	2.0639	1.8721
O2	1.2129		2.2878	2.2722	2.5459	3.1759	2.2951
N3	1.3549	2.2878		2.2350	1.0033	1.0041	3.0416
O4	1.3646	2.2722	2.2350		3.1637	2.3934	0.9680
H5	2.0340	2.5459	1.0033	3.1637		1.7402	3.8776
H6	2.0639	3.1759	1.0041	2.3934	1.7402		3.3373
H7	1.8721	2.2951	3.0416	0.9680	3.8776	3.3373

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.439		C1	N3	H6	121.356
C1	O4	H7	105.499		O2	C1	N3	125.898
O2	C1	O4	123.561		N3	C1	O4	110.541
H5	N3	H6	120.205

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.524
2	O	-0.545
3	N	-0.035
4	O	-0.267
5	H	0.070
6	H	0.057
7	H	0.196

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

	x	y	z	Total
	0.819	-2.597	0.000	2.723
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	5.448	-0.326	-0.000
y	-0.326	5.325	-0.000
z	-0.000	-0.000	3.394

<r²> (average value of r²) Ų

<r2>	64.693
(<r2>)1/2	8.043

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-245.244167
Energy at 298.15K	-245.248759
HF Energy	-245.244167
Nuclear repulsion energy	123.366527

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-pVTZ

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	3759	3628	78.32
2	A	3733	3603	58.41
3	A	3600	3475	45.70
4	A	1806	1743	536.46
5	A	1619	1563	94.76
6	A	1413	1364	140.94
7	A	1222	1179	176.33
8	A	1072	1034	61.34
9	A	944	911	50.17
10	A	770	743	20.98
11	A	589	568	66.51
12	A	572	552	32.62
13	A	488	471	37.41
14	A	467	451	20.92
15	A	190	183	209.86

Unscaled Zero Point Vibrational Energy (zpe) 11121.2 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 10734.2 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-pVTZ

A	B	C
0.38479	0.36168	0.18656

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.125	-0.000
O2	-0.456	1.263	0.004
N3	1.269	-0.242	-0.033
O4	-0.844	-0.975	0.002
H5	1.958	0.478	0.088
H6	1.532	-1.203	0.099
H7	-1.750	-0.632	0.002

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2127	1.3574	1.3642	2.0286	2.0582	1.8719
O2	1.2127		2.2896	2.2715	2.5400	3.1689	2.2942
N3	1.3574	2.2896		2.2373	1.0041	1.0048	3.0439
O4	1.3642	2.2715	2.2373		3.1581	2.3896	0.9681
H5	2.0286	2.5400	1.0041	3.1581		1.7340	3.8713
H6	2.0582	3.1689	1.0048	2.3896	1.7340		3.3326
H7	1.8719	2.2942	3.0439	0.9681	3.8713	3.3326

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.635		C1	N3	H6	120.491
C1	O4	H7	105.497		O2	C1	N3	125.871
O2	C1	O4	123.538		N3	C1	O4	110.580
H5	N3	H6	119.343

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.522
2	O	-0.547
3	N	-0.048
4	O	-0.269
5	H	0.081
6	H	0.063
7	H	0.198

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

	x	y	z	Total
	1.385	-2.158	0.674	2.651
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	5.614	-0.235	-0.015
y	-0.235	5.157	0.007
z	-0.015	0.007	3.396

<r²> (average value of r²) Ų

<r2>	64.707
(<r2>)1/2	8.044