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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	-244.584648
Energy at 298.15K
HF Energy	-243.881803
Nuclear repulsion energy	123.690379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3685	59.17
2	A'	3822	3659	55.37
3	A'	3688	3531	56.27
4	A'	1886	1806	541.93
5	A'	1688	1616	126.57
6	A'	1482	1419	128.77
7	A'	1289	1234	243.58
8	A'	1114	1066	39.60
9	A'	982	941	32.80
10	A'	600	574	39.21
11	A'	499	478	5.88
12	A"	799	765	35.90
13	A"	607	581	74.85
14	A"	488	468	80.18
15	A"	358i	343i	290.09

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.063	1.339
N3	1.137	-0.609
O4	-1.091	-0.676
H5	2.018	-0.133
H6	1.104	-1.611
H7	-1.853	-0.090

	C1	O2	N3	O4	H5	H6	H7
C1		1.2089	1.3571	1.3575	2.0355	2.0633	1.8665
O2	1.2089		2.2881	2.2627	2.5490	3.1727	2.2912
N3	1.3571	2.2881		2.2282	1.0020	1.0023	3.0347
O4	1.3575	2.2627	2.2282		3.1558	2.3851	0.9621
H5	2.0355	2.5490	1.0020	3.1558		1.7381	3.8717
H6	2.0633	3.1727	1.0023	2.3851	1.7381		3.3254
H7	1.8665	2.2912	3.0347	0.9621	3.8717	3.3254

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

using model chemistry: QCISD/6-311G*

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	118.504	C1	N3	H6	121.237
C1	O4	H7	105.895	O2	C1	N3	126.083
O2	C1	O4	123.584	N3	C1	O4	110.333
H5	N3	H6	120.260

	hartrees
Energy at 0K	-244.585168
Energy at 298.15K	-244.590139
HF Energy	-243.881583
Nuclear repulsion energy	123.604690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3684	59.53
2	A	3776	3615	38.90
3	A	3655	3500	38.22
4	A	1890	1810	501.79
5	A	1701	1629	108.75
6	A	1480	1417	127.02
7	A	1297	1242	189.00
8	A	1138	1089	90.06
9	A	982	940	30.39
10	A	803	769	66.35
11	A	605	580	72.43
12	A	590	565	82.25
13	A	515	493	19.24
14	A	481	461	111.80
15	A	451	432	224.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	0.125	-0.003
O2	-0.475	1.252	0.008
N3	1.278	-0.228	-0.065
O4	-0.826	-0.981	0.004
H5	1.927	0.501	0.172
H6	1.523	-1.165	0.204
H7	-1.735	-0.665	0.004

	C1	O2	N3	O4	H5	H6	H7
C1		1.2074	1.3675	1.3564	2.0120	2.0386	1.8683
O2	1.2074		2.2954	2.2610	2.5221	3.1422	2.2940
N3	1.3675	2.2954		2.2356	1.0048	1.0053	3.0447
O4	1.3564	2.2610	2.2356		3.1314	2.3647	0.9621
H5	2.0120	2.5221	1.0048	3.1314		1.7147	3.8466
H6	2.0386	3.1422	1.0053	2.3647	1.7147		3.3018
H7	1.8683	2.2940	3.0447	0.9621	3.8466	3.3018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.164	C1	N3	H6	117.641
C1	O4	H7	106.131	O2	C1	N3	126.004
O2	C1	O4	123.642	N3	C1	O4	110.324
H5	N3	H6	117.088

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

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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