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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	-244.822739
Energy at 298.15K
HF Energy	-243.925716
Nuclear repulsion energy	124.451412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3686	92.01
2	A'	3835	3636	73.11
3	A'	3703	3511	65.83
4	A'	1894	1795	549.85
5	A'	1662	1576	131.74
6	A'	1485	1408	139.39
7	A'	1268	1202	201.43
8	A'	1103	1046	35.13
9	A'	993	941	34.14
10	A'	604	573	37.82
11	A'	499	473	6.02
12	A"	821	778	28.16
13	A"	601	569	57.20
14	A"	495	469	61.10
15	A"	207i	196i	222.59

Atom	x (Å)	y (Å)
C1	0.000	0.129
O2	-0.061	1.330
N3	1.130	-0.605
O4	-1.086	-0.671
H5	2.005	-0.128
H6	1.095	-1.602
H7	-1.838	-0.075

	C1	O2	N3	O4	H5	H6	H7
C1		1.2024	1.3476	1.3489	2.0215	2.0478	1.8494
O2	1.2024		2.2719	2.2483	2.5280	3.1508	2.2653
N3	1.3476	2.2719		2.2173	0.9968	0.9970	3.0154
O4	1.3489	2.2483	2.2173		3.1387	2.3714	0.9599
H5	2.0215	2.5280	0.9968	3.1387		1.7323	3.8436
H6	2.0478	3.1508	0.9970	2.3714	1.7323		3.3069
H7	1.8494	2.2653	3.0154	0.9599	3.8436	3.3069

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	118.370	C1	N3	H6	120.984
C1	O4	H7	105.205	O2	C1	N3	125.889
O2	C1	O4	123.484	N3	C1	O4	110.627
H5	N3	H6	120.646

	hartrees
Energy at 0K	-244.822829
Energy at 298.15K	-244.827644
HF Energy	-243.925692
Nuclear repulsion energy	124.397313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3686	92.40
2	A	3812	3614	63.90
3	A	3686	3495	55.67
4	A	1896	1798	529.14
5	A	1666	1580	118.73
6	A	1483	1406	142.19
7	A	1270	1205	179.84
8	A	1114	1056	55.81
9	A	993	942	33.02
10	A	820	777	35.07
11	A	607	575	46.24
12	A	588	557	65.83
13	A	508	482	24.07
14	A	480	455	27.05
15	A	290	275	248.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.122	-0.002
O2	-0.465	1.246	0.006
N3	1.265	-0.230	-0.046
O4	-0.828	-0.972	0.002
H5	1.932	0.493	0.122
H6	1.521	-1.176	0.147
H7	-1.728	-0.637	0.008

	C1	O2	N3	O4	H5	H6	H7
C1		1.2016	1.3528	1.3486	2.0104	2.0360	1.8511
O2	1.2016		2.2753	2.2476	2.5150	3.1356	2.2678
N3	1.3528	2.2753		2.2216	0.9983	0.9986	3.0214
O4	1.3486	2.2476	2.2216		3.1274	2.3629	0.9599
H5	2.0104	2.5150	0.9983	3.1274		1.7194	3.8324
H6	2.0360	3.1356	0.9986	2.3629	1.7194		3.2966
H7	1.8511	2.2678	3.0214	0.9599	3.8324	3.2966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.729	C1	N3	H6	119.199
C1	O4	H7	105.380	O2	C1	N3	125.826
O2	C1	O4	123.509	N3	C1	O4	110.651
H5	N3	H6	118.863

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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