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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-244.476091
Energy at 298.15K
HF Energy	-243.818175
Nuclear repulsion energy	123.646429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3592	78.40
2	A'	3813	3578	85.64
3	A'	3698	3469	75.99
4	A'	1938	1818	556.54
5	A'	1672	1569	175.85
6	A'	1509	1416	125.83
7	A'	1290	1211	224.70
8	A'	1123	1054	28.72
9	A'	1003	941	31.79
10	A'	601	564	42.17
11	A'	500	469	6.69
12	A"	798	749	45.80
13	A"	610	573	77.23
14	A"	503	472	69.83
15	A"	267i	251i	314.26

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.071	1.339
N3	1.140	-0.600
O4	-1.086	-0.685
H5	2.019	-0.114
H6	1.114	-1.605
H7	-1.853	-0.090

	C1	O2	N3	O4	H5	H6	H7
C1		1.2115	1.3531	1.3575	2.0340	2.0617	1.8661
O2	1.2115		2.2861	2.2642	2.5460	3.1739	2.2839
N3	1.3531	2.2861		2.2269	1.0052	1.0055	3.0359
O4	1.3575	2.2642	2.2269		3.1572	2.3843	0.9713
H5	2.0340	2.5460	1.0052	3.1572		1.7447	3.8726
H6	2.0617	3.1739	1.0055	2.3843	1.7447		3.3317
H7	1.8661	2.2839	3.0359	0.9713	3.8726	3.3317

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.444	C1	N3	H6	121.174
C1	O4	H7	105.306	O2	C1	N3	126.010
O2	C1	O4	123.511	N3	C1	O4	110.479
H5	N3	H6	120.383

	hartrees
Energy at 0K	-244.476301
Energy at 298.15K	-244.481178
HF Energy	-243.818095
Nuclear repulsion energy	123.581016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3577	87.96
2	A	3796	3562	61.88
3	A	3674	3447	59.85
4	A	1940	1821	526.36
5	A	1683	1579	148.28
6	A	1508	1415	135.52
7	A	1295	1215	193.35
8	A	1139	1068	58.13
9	A	1004	942	30.91
10	A	799	750	62.92
11	A	607	569	73.00
12	A	595	558	74.52
13	A	516	484	29.99
14	A	480	450	20.38
15	A	363	341	331.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.123	-0.002
O2	-0.473	1.253	0.007
N3	1.273	-0.228	-0.055
O4	-0.827	-0.982	0.002
H5	1.937	0.504	0.142
H6	1.532	-1.174	0.174
H7	-1.740	-0.649	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2104	1.3603	1.3567	2.0183	2.0454	1.8674
O2	1.2104		2.2908	2.2630	2.5276	3.1528	2.2859
N3	1.3603	2.2908		2.2325	1.0072	1.0076	3.0432
O4	1.3567	2.2630	2.2325		3.1411	2.3727	0.9714
H5	2.0183	2.5276	1.0072	3.1411		1.7265	3.8559
H6	2.0454	3.1528	1.0076	2.3727	1.7265		3.3175
H7	1.8674	2.2859	3.0432	0.9714	3.8559	3.3175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.168	C1	N3	H6	118.735
C1	O4	H7	105.466	O2	C1	N3	125.925
O2	C1	O4	123.551	N3	C1	O4	110.500
H5	N3	H6	117.951

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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