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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	-244.534310
Energy at 298.15K
HF Energy	-243.846646
Nuclear repulsion energy	123.365805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3851	83.41
2	A'	3824	3824	70.43
3	A'	3676	3676	62.26
4	A'	1905	1905	510.64
5	A'	1629	1629	163.15
6	A'	1478	1478	112.53
7	A'	1274	1274	208.43
8	A'	1095	1095	26.93
9	A'	986	986	32.77
10	A'	597	597	37.59
11	A'	495	495	4.78
12	A"	801	801	32.08
13	A"	597	597	59.71
14	A"	487	487	62.43
15	A"	352i	352i	232.23

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.045	1.343
N3	1.131	-0.625
O4	-1.102	-0.666
H5	2.022	-0.154
H6	1.082	-1.633
H7	-1.847	-0.047

	C1	O2	N3	O4	H5	H6	H7
C1		1.2122	1.3611	1.3603	2.0425	2.0701	1.8553
O2	1.2122		2.2931	2.2701	2.5526	3.1824	2.2759
N3	1.3611	2.2931		2.2329	1.0086	1.0087	3.0330
O4	1.3603	2.2701	2.2329		3.1657	2.3880	0.9682
H5	2.0425	2.5526	1.0086	3.1657		1.7528	3.8704
H6	2.0701	3.1824	1.0087	2.3880	1.7528		3.3301
H7	1.8553	2.2759	3.0330	0.9682	3.8704	3.3301

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

using model chemistry: CCSD=FULL/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	118.311	C1	N3	H6	121.026
C1	O4	H7	104.384	O2	C1	N3	125.940
O2	C1	O4	123.786	N3	C1	O4	110.274
H5	N3	H6	120.663

	hartrees
Energy at 0K	-244.535052
Energy at 298.15K	-244.540012
HF Energy	-243.846602
Nuclear repulsion energy	123.250400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3849	82.86
2	A	3758	3758	45.22
3	A	3630	3630	36.52
4	A	1908	1908	463.95
5	A	1641	1641	115.55
6	A	1477	1477	128.91
7	A	1282	1282	159.25
8	A	1125	1125	79.02
9	A	986	986	28.02
10	A	803	803	60.59
11	A	602	602	61.40
12	A	575	575	83.20
13	A	510	510	7.74
14	A	491	491	151.61
15	A	437	437	127.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.044	0.124	-0.004
O2	-0.482	1.253	0.010
N3	1.284	-0.224	-0.077
O4	-0.822	-0.989	0.003
H5	1.918	0.516	0.200
H6	1.523	-1.152	0.252
H7	-1.730	-0.653	0.010

	C1	O2	N3	O4	H5	H6	H7
C1		1.2104	1.3750	1.3582	2.0114	2.0374	1.8564
O2	1.2104		2.3033	2.2677	2.5173	3.1401	2.2783
N3	1.3750	2.3033		2.2423	1.0131	1.0134	3.0457
O4	1.3582	2.2677	2.2423		3.1325	2.3639	0.9684
H5	2.0114	2.5173	1.0131	3.1325		1.7150	3.8355
H6	2.0374	3.1401	1.0134	2.3639	1.7150		3.3002
H7	1.8564	2.2783	3.0457	0.9684	3.8355	3.3002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.898	C1	N3	H6	116.266
C1	O4	H7	104.612	O2	C1	N3	125.846
O2	C1	O4	123.878	N3	C1	O4	110.239
H5	N3	H6	115.626

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

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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