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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	-244.578588
Energy at 298.15K
HF Energy	-243.868159
Nuclear repulsion energy	123.108829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3714	91.56
2	A'	3809	3673	70.94
3	A'	3663	3533	65.40
4	A'	1854	1788	617.43
5	A'	1641	1583	121.98
6	A'	1455	1403	131.99
7	A'	1265	1220	214.86
8	A'	1096	1057	33.46
9	A'	970	936	41.19
10	A'	592	571	34.88
11	A'	493	475	5.88
12	A"	794	766	22.36
13	A"	590	569	59.05
14	A"	491	473	63.42
15	A"	211i	204i	220.52

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.059	1.345
N3	1.141	-0.612
O4	-1.098	-0.679
H5	2.026	-0.131
H6	1.103	-1.619
H7	-1.860	-0.085

	C1	O2	N3	O4	H5	H6	H7
C1		1.2155	1.3619	1.3648	2.0430	2.0684	1.8723
O2	1.2155		2.2962	2.2756	2.5550	3.1836	2.2994
N3	1.3619	2.2962		2.2402	1.0072	1.0073	3.0470
O4	1.3648	2.2756	2.2402		3.1718	2.3929	0.9664
H5	2.0430	2.5550	1.0072	3.1718		1.7508	3.8862
H6	2.0684	3.1836	1.0073	2.3929	1.7508		3.3362
H7	1.8723	2.2994	3.0470	0.9664	3.8862	3.3362

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

using model chemistry: CCD/aug-cc-pVDZ

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	118.394	C1	N3	H6	120.898
C1	O4	H7	105.588	O2	C1	N3	125.869
O2	C1	O4	123.646	N3	C1	O4	110.485
H5	N3	H6	120.708

	hartrees
Energy at 0K	-244.578705
Energy at 298.15K	-244.583489
HF Energy	-243.868096
Nuclear repulsion energy	123.053726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3713	91.37
2	A	3778	3644	60.89
3	A	3641	3511	52.76
4	A	1857	1791	587.54
5	A	1642	1584	110.36
6	A	1452	1401	131.26
7	A	1268	1223	191.79
8	A	1108	1069	57.02
9	A	971	936	39.59
10	A	792	764	30.35
11	A	595	574	45.39
12	A	575	555	72.78
13	A	502	484	22.02
14	A	473	457	26.34
15	A	296	286	242.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.125	-0.002
O2	-0.464	1.263	0.006
N3	1.278	-0.238	-0.051
O4	-0.840	-0.980	0.002
H5	1.951	0.490	0.133
H6	1.528	-1.192	0.162
H7	-1.747	-0.646	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2146	1.3682	1.3640	2.0295	2.0550	1.8731
O2	1.2146		2.3003	2.2744	2.5393	3.1661	2.3005
N3	1.3682	2.3003		2.2449	1.0092	1.0094	3.0531
O4	1.3640	2.2744	2.2449		3.1579	2.3836	0.9665
H5	2.0295	2.5393	1.0092	3.1579		1.7353	3.8716
H6	2.0550	3.1661	1.0094	2.3836	1.7353		3.3247
H7	1.8731	2.3005	3.0531	0.9665	3.8716	3.3247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.413	C1	N3	H6	118.836
C1	O4	H7	105.712	O2	C1	N3	125.805
O2	C1	O4	123.672	N3	C1	O4	110.500
H5	N3	H6	118.554

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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