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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	-244.785285
Energy at 298.15K
HF Energy	-243.929358
Nuclear repulsion energy	124.001596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3683	95.47
2	A'	3810	3641	75.15
3	A'	3672	3509	65.26
4	A'	1858	1776	593.93
5	A'	1644	1571	124.53
6	A'	1464	1399	142.98
7	A'	1260	1205	200.61
8	A'	1098	1049	40.08
9	A'	982	939	35.96
10	A'	598	572	35.92
11	A'	496	474	6.03
12	A"	805	769	23.77
13	A"	593	567	56.12
14	A"	488	466	65.14
15	A"	242i	231i	216.75

Atom	x (Å)	y (Å)
C1	0.000	0.129
O2	-0.055	1.335
N3	1.132	-0.611
O4	-1.092	-0.670
H5	2.011	-0.134
H6	1.093	-1.610
H7	-1.848	-0.073

	C1	O2	N3	O4	H5	H6	H7
C1		1.2072	1.3526	1.3532	2.0281	2.0543	1.8591
O2	1.2072		2.2796	2.2570	2.5351	3.1613	2.2798
N3	1.3526	2.2796		2.2255	0.9999	1.0001	3.0285
O4	1.3532	2.2570	2.2255		3.1494	2.3795	0.9626
H5	2.0281	2.5351	0.9999	3.1494		1.7384	3.8596
H6	2.0543	3.1613	1.0001	2.3795	1.7384		3.3187
H7	1.8591	2.2798	3.0285	0.9626	3.8596	3.3187

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

using model chemistry: CCSD/aug-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	118.338	C1	N3	H6	120.929
C1	O4	H7	105.552	O2	C1	N3	125.789
O2	C1	O4	123.545	N3	C1	O4	110.666
H5	N3	H6	120.733

	hartrees
Energy at 0K	-244.785430
Energy at 298.15K
HF Energy	-243.929236
Nuclear repulsion energy	123.937605

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.123	-0.002
O2	-0.463	1.252	0.006
N3	1.270	-0.235	-0.051
O4	-0.834	-0.973	0.003
H5	1.937	0.490	0.135
H6	1.521	-1.182	0.158
H7	-1.737	-0.640	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2063	1.3588	1.3528	2.0152	2.0408	1.8606
O2	1.2063		2.2840	2.2560	2.5211	3.1440	2.2815
N3	1.3588	2.2840		2.2302	1.0018	1.0021	3.0348
O4	1.3528	2.2560	2.2302		3.1357	2.3692	0.9627
H5	2.0152	2.5211	1.0018	3.1357		1.7227	3.8458
H6	2.0408	3.1440	1.0021	2.3692	1.7227		3.3064
H7	1.8606	2.2815	3.0348	0.9627	3.8458	3.3064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.421	C1	N3	H6	118.862
C1	O4	H7	105.699	O2	C1	N3	125.758
O2	C1	O4	123.561	N3	C1	O4	110.662
H5	N3	H6	118.564

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

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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