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

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-245.200344
Energy at 298.15K
HF Energy	-245.200344
Nuclear repulsion energy	123.292248

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/6-311G*

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	3620	47.53
2	A'	3747	3609	43.63
3	A'	3623	3490	39.08
4	A'	1843	1775	517.44
5	A'	1654	1593	108.87
6	A'	1433	1380	128.11
7	A'	1244	1199	221.11
8	A'	1082	1042	49.84
9	A'	948	913	47.27
10	A'	576	555	35.22
11	A'	476	459	7.01
12	A"	775	747	30.41
13	A"	607	585	67.47
14	A"	486	468	78.37
15	A"	192i	185i	264.40

Unscaled Zero Point Vibrational Energy (zpe) 11030.7 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 10624.8 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/6-311G*

A	B	C
0.38406	0.36159	0.18624

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
O2	-0.086	1.343	0.000
N3	1.149	-0.589	0.000
O4	-1.082	-0.701	0.000
H5	2.025	-0.099	0.000
H6	1.137	-1.594	0.000
H7	-1.856	-0.118	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2125	1.3570	1.3664	2.0383	2.0684	1.8726
O2	1.2125		2.2928	2.2733	2.5562	3.1817	2.2943
N3	1.3570	2.2928		2.2340	1.0042	1.0052	3.0412
O4	1.3664	2.2733	2.2340		3.1653	2.3931	0.9685
H5	2.0383	2.5562	1.0042	3.1653		1.7392	3.8808
H6	2.0684	3.1817	1.0052	2.3931	1.7392		3.3377
H7	1.8726	2.2943	3.0412	0.9685	3.8808	3.3377

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.598		C1	N3	H6	121.521
C1	O4	H7	105.371		O2	C1	N3	126.234
O2	C1	O4	123.539		N3	C1	O4	110.227
H5	N3	H6	119.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.595
2	O	-0.404
3	N	-0.779
4	O	-0.544
5	H	0.365
6	H	0.363
7	H	0.404

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

	x	y	z	Total
	0.702	-2.451	0.000	2.550
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	4.325	-0.324	0.000
y	-0.324	4.136	0.000
z	0.000	0.000	1.977

<r²> (average value of r²) Ų

<r2>	64.441
(<r2>)1/2	8.028

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-245.200420
Energy at 298.15K	-245.205140
HF Energy	-245.200420
Nuclear repulsion energy	123.258963

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/6-311G*

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	3752	3614	46.34
2	A	3736	3599	37.36
3	A	3607	3475	32.66
4	A	1845	1777	501.69
5	A	1661	1599	101.28
6	A	1431	1378	127.22
7	A	1248	1202	196.22
8	A	1090	1050	74.30
9	A	949	914	46.13
10	A	773	745	38.67
11	A	600	578	86.91
12	A	577	555	37.28
13	A	493	475	38.84
14	A	464	447	25.14
15	A	280	270	278.30

Unscaled Zero Point Vibrational Energy (zpe) 11253.2 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 10839.1 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/6-311G*

A	B	C
0.38387	0.36107	0.18630

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	0.128	-0.001
O2	-0.475	1.258	0.005
N3	1.274	-0.228	-0.046
O4	-0.829	-0.987	0.003
H5	1.950	0.498	0.122
H6	1.542	-1.180	0.138
H7	-1.740	-0.660	0.003

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2117	1.3617	1.3659	2.0273	2.0567	1.8744
O2	1.2117		2.2960	2.2727	2.5444	3.1674	2.2975
N3	1.3617	2.2960		2.2368	1.0056	1.0065	3.0459
O4	1.3659	2.2727	2.2368		3.1532	2.3825	0.9682
H5	2.0273	2.5444	1.0056	3.1532		1.7273	3.8695
H6	2.0567	3.1674	1.0065	2.3825	1.7273		3.3258
H7	1.8744	2.2975	3.0459	0.9682	3.8695	3.3258

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.036		C1	N3	H6	119.813
C1	O4	H7	105.571		O2	C1	N3	126.208
O2	C1	O4	123.589		N3	C1	O4	110.184
H5	N3	H6	118.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.582
2	O	-0.399
3	N	-0.763
4	O	-0.540
5	H	0.359
6	H	0.358
7	H	0.404

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

	x	y	z	Total
	1.255	-2.042	0.706	2.499
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	4.488	-0.205	0.007
y	-0.205	3.999	0.002
z	0.007	0.002	2.002

<r²> (average value of r²) Ų

<r2>	64.469
(<r2>)1/2	8.029