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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	-244.585477
Energy at 298.15K
HF Energy	-243.867653
Nuclear repulsion energy	122.927365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3690	87.32
2	A'	3798	3659	68.69
3	A'	3652	3518	62.01
4	A'	1834	1767	589.47
5	A'	1635	1575	113.42
6	A'	1448	1395	130.29
7	A'	1259	1212	209.00
8	A'	1090	1050	34.62
9	A'	962	927	41.51
10	A'	587	566	34.18
11	A'	490	472	5.77
12	A"	787	758	21.53
13	A"	587	566	57.82
14	A"	486	468	63.09
15	A"	231i	222i	218.12

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.062	1.348
N3	1.143	-0.611
O4	-1.098	-0.683
H5	2.028	-0.127
H6	1.107	-1.618
H7	-1.860	-0.087

	C1	O2	N3	O4	H5	H6	H7
C1		1.2185	1.3630	1.3671	2.0440	2.0700	1.8732
O2	1.2185		2.2997	2.2804	2.5577	3.1879	2.3012
N3	1.3630	2.2997		2.2427	1.0077	1.0080	3.0491
O4	1.3671	2.2804	2.2427		3.1748	2.3951	0.9676
H5	2.0440	2.5577	1.0077	3.1748		1.7521	3.8883
H6	2.0700	3.1879	1.0080	2.3951	1.7521		3.3390
H7	1.8732	2.3012	3.0491	0.9676	3.8883	3.3390

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

using model chemistry: CCSD/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	118.361	C1	N3	H6	120.902
C1	O4	H7	105.427	O2	C1	N3	125.876
O2	C1	O4	123.657	N3	C1	O4	110.467
H5	N3	H6	120.737

	hartrees
Energy at 0K	-244.585638
Energy at 298.15K	-244.590436
HF Energy	-243.867550
Nuclear repulsion energy	122.861963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3688	87.20
2	A	3761	3624	57.23
3	A	3626	3493	47.91
4	A	1837	1770	556.82
5	A	1636	1576	101.29
6	A	1445	1392	128.54
7	A	1263	1216	182.01
8	A	1105	1065	62.78
9	A	963	927	39.37
10	A	785	756	31.09
11	A	590	569	46.68
12	A	571	550	72.74
13	A	499	481	20.08
14	A	468	451	24.70
15	A	323	311	241.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.125	-0.002
O2	-0.466	1.265	0.007
N3	1.280	-0.238	-0.055
O4	-0.841	-0.982	0.002
H5	1.949	0.492	0.144
H6	1.528	-1.190	0.175
H7	-1.748	-0.647	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2174	1.3703	1.3662	2.0284	2.0542	1.8741
O2	1.2174		2.3047	2.2788	2.5396	3.1674	2.3024
N3	1.3703	2.3047		2.2482	1.0101	1.0104	3.0563
O4	1.3662	2.2788	2.2482		3.1586	2.3840	0.9677
H5	2.0284	2.5396	1.0101	3.1586		1.7341	3.8713
H6	2.0542	3.1674	1.0104	2.3840	1.7341		3.3253
H7	1.8741	2.3024	3.0563	0.9677	3.8713	3.3253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.064	C1	N3	H6	118.494
C1	O4	H7	105.568	O2	C1	N3	125.806
O2	C1	O4	123.682	N3	C1	O4	110.486
H5	N3	H6	118.237

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

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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