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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	-244.525072
Energy at 298.15K
HF Energy	-243.841302
Nuclear repulsion energy	123.095910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3875	3663	92.18
2	A'	3856	3646	80.47
3	A'	3712	3509	70.33
4	A'	1846	1746	622.07
5	A'	1666	1575	122.17
6	A'	1464	1384	175.16
7	A'	1256	1188	196.42
8	A'	1105	1045	38.75
9	A'	976	923	42.32
10	A'	585	553	35.90
11	A'	493	466	6.29
12	A"	766	724	24.44
13	A"	586	554	65.11
14	A"	461	436	85.28
15	A"	327i	310i	266.76

Atom	x (Å)	y (Å)
C1	0.000	0.129
O2	-0.076	1.348
N3	1.147	-0.597
O4	-1.088	-0.695
H5	2.022	-0.106
H6	1.126	-1.600
H7	-1.861	-0.113

	C1	O2	N3	O4	H5	H6	H7
C1		1.2211	1.3573	1.3645	2.0354	2.0633	1.8767
O2	1.2211		2.2973	2.2790	2.5527	3.1835	2.3064
N3	1.3573	2.2973		2.2372	1.0029	1.0033	3.0465
O4	1.3645	2.2790	2.2372		3.1650	2.3921	0.9669
H5	2.0354	2.5527	1.0029	3.1650		1.7417	3.8827
H6	2.0633	3.1835	1.0033	2.3921	1.7417		3.3365
H7	1.8767	2.3064	3.0465	0.9669	3.8827	3.3365

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

using model chemistry: QCISD/6-31+G**

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	118.390	C1	N3	H6	121.130
C1	O4	H7	105.946	O2	C1	N3	125.911
O2	C1	O4	123.531	N3	C1	O4	110.558
H5	N3	H6	120.480

	hartrees
Energy at 0K	-244.525393
Energy at 298.15K	-244.530263
HF Energy	-243.840915
Nuclear repulsion energy	123.029945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3662	92.08
2	A	3820	3612	64.48
3	A	3685	3484	53.22
4	A	1849	1748	580.56
5	A	1675	1583	106.01
6	A	1462	1382	171.01
7	A	1263	1194	157.04
8	A	1122	1060	77.79
9	A	976	923	40.28
10	A	772	730	43.42
11	A	590	557	57.94
12	A	572	541	73.92
13	A	502	474	27.99
14	A	460	435	21.73
15	A	413	390	292.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.123	-0.001
O2	-0.466	1.265	0.007
N3	1.277	-0.237	-0.058
O4	-0.838	-0.982	0.003
H5	1.941	0.489	0.152
H6	1.527	-1.182	0.178
H7	-1.748	-0.654	0.002

	C1	O2	N3	O4	H5	H6	H7
C1		1.2199	1.3653	1.3634	2.0184	2.0457	1.8775
O2	1.2199		2.3024	2.2775	2.5331	3.1610	2.3078
N3	1.3653	2.3024		2.2432	1.0052	1.0057	3.0542
O4	1.3634	2.2775	2.2432		3.1470	2.3793	0.9671
H5	2.0184	2.5331	1.0052	3.1470		1.7219	3.8642
H6	2.0457	3.1610	1.0057	2.3793	1.7219		3.3213
H7	1.8775	2.3078	3.0542	0.9671	3.8642	3.3213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.905	C1	N3	H6	118.479
C1	O4	H7	106.090	O2	C1	N3	125.802
O2	C1	O4	123.578	N3	C1	O4	110.587
H5	N3	H6	117.802

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

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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