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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	-244.385427
Energy at 298.15K
HF Energy	-243.819348
Nuclear repulsion energy	124.206541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3614	106.00
2	A'	3899	3602	83.78
3	A'	3766	3479	79.09
4	A'	1965	1815	592.06
5	A'	1709	1579	177.71
6	A'	1538	1421	145.96
7	A'	1315	1214	222.26
8	A'	1146	1059	32.33
9	A'	1028	950	27.77
10	A'	615	568	44.66
11	A'	511	472	6.56
12	A"	823	760	58.24
13	A"	619	572	77.79
14	A"	517	478	71.36
15	A"	229i	211i	321.22

Atom	x (Å)	y (Å)
C1	0.000	0.128
O2	-0.064	1.333
N3	1.132	-0.605
O4	-1.085	-0.673
H5	2.010	-0.125
H6	1.103	-1.605
H7	-1.849	-0.084

	C1	O2	N3	O4	H5	H6	H7
C1		1.2065	1.3486	1.3491	2.0263	2.0540	1.8610
O2	1.2065		2.2768	2.2515	2.5354	3.1607	2.2794
N3	1.3486	2.2768		2.2187	1.0003	1.0006	3.0263
O4	1.3491	2.2515	2.2187		3.1438	2.3782	0.9645
H5	2.0263	2.5354	1.0003	3.1438		1.7354	3.8595
H6	2.0540	3.1607	1.0006	2.3782	1.7354		3.3205
H7	1.8610	2.2794	3.0263	0.9645	3.8595	3.3205

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

using model chemistry: CID/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	118.479	C1	N3	H6	121.226
C1	O4	H7	105.903	O2	C1	N3	125.922
O2	C1	O4	123.425	N3	C1	O4	110.652
H5	N3	H6	120.295

	hartrees
Energy at 0K	-244.385538
Energy at 298.15K	-244.390419
HF Energy	-243.819341
Nuclear repulsion energy	124.151725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3911	3612	106.04
2	A	3877	3581	72.90
3	A	3750	3464	67.19
4	A	1967	1817	569.46
5	A	1717	1586	157.11
6	A	1537	1419	153.21
7	A	1318	1217	199.00
8	A	1158	1070	54.16
9	A	1029	950	26.92
10	A	824	761	71.86
11	A	619	572	67.60
12	A	607	561	78.23
13	A	526	486	34.24
14	A	496	458	21.81
15	A	320	296	332.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.121	-0.002
O2	-0.471	1.247	0.006
N3	1.268	-0.226	-0.047
O4	-0.825	-0.975	0.002
H5	1.935	0.501	0.122
H6	1.533	-1.173	0.149
H7	-1.734	-0.652	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2057	1.3541	1.3486	2.0151	2.0422	1.8626
O2	1.2057		2.2802	2.2504	2.5218	3.1452	2.2814
N3	1.3541	2.2802		2.2234	1.0017	1.0020	3.0326
O4	1.3486	2.2504	2.2234		3.1325	2.3707	0.9646
H5	2.0151	2.5218	1.0017	3.1325		1.7218	3.8482
H6	2.0422	3.1452	1.0020	2.3707	1.7218		3.3112
H7	1.8626	2.2814	3.0326	0.9646	3.8482	3.3112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.805	C1	N3	H6	119.427
C1	O4	H7	106.075	O2	C1	N3	125.839
O2	C1	O4	123.436	N3	C1	O4	110.709
H5	N3	H6	118.484

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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