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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	-244.642721
Energy at 298.15K
HF Energy	-243.852536
Nuclear repulsion energy	124.226888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3697	88.09
2	A'	3860	3656	77.60
3	A'	3719	3523	72.82
4	A'	1923	1821	511.94
5	A'	1649	1561	151.46
6	A'	1489	1410	116.59
7	A'	1277	1210	207.17
8	A'	1107	1049	31.95
9	A'	997	944	28.70
10	A'	603	571	39.42
11	A'	498	472	5.79
12	A"	821	778	31.86
13	A"	609	577	61.19
14	A"	501	475	59.72
15	A"	257i	243i	233.71

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.045	1.333
N3	1.124	-0.621
O4	-1.094	-0.661
H5	2.009	-0.153
H6	1.076	-1.619
H7	-1.841	-0.056

	C1	O2	N3	O4	H5	H6	H7
C1		1.2025	1.3528	1.3510	2.0286	2.0556	1.8502
O2	1.2025		2.2772	2.2532	2.5353	3.1587	2.2703
N3	1.3528	2.2772		2.2189	1.0001	1.0001	3.0183
O4	1.3510	2.2532	2.2189		3.1439	2.3729	0.9607
H5	2.0286	2.5353	1.0001	3.1439		1.7374	3.8504
H6	2.0556	3.1587	1.0001	2.3729	1.7374		3.3097
H7	1.8502	2.2703	3.0183	0.9607	3.8504	3.3097

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

using model chemistry: CCD/6-31G(2df,p)

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	118.356	C1	N3	H6	121.041
C1	O4	H7	105.072	O2	C1	N3	125.939
O2	C1	O4	123.762	N3	C1	O4	110.299
H5	N3	H6	120.604

	hartrees
Energy at 0K	-244.642933
Energy at 298.15K	-244.647817
HF Energy	-243.852474
Nuclear repulsion energy	124.149840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3695	88.12
2	A	3823	3621	63.23
3	A	3693	3498	56.76
4	A	1926	1824	484.65
5	A	1656	1569	127.87
6	A	1487	1408	122.61
7	A	1282	1215	178.19
8	A	1123	1063	59.75
9	A	998	945	26.78
10	A	820	777	43.92
11	A	607	575	57.83
12	A	592	560	70.39
13	A	513	486	20.81
14	A	477	452	18.25
15	A	354	336	264.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.044	0.124	-0.003
O2	-0.475	1.246	0.007
N3	1.271	-0.224	-0.057
O4	-0.820	-0.980	0.003
H5	1.926	0.507	0.149
H6	1.526	-1.163	0.182
H7	-1.724	-0.653	0.007

	C1	O2	N3	O4	H5	H6	H7
C1		1.2014	1.3609	1.3500	2.0123	2.0387	1.8511
O2	1.2014		2.2828	2.2520	2.5163	3.1365	2.2722
N3	1.3609	2.2828		2.2246	1.0026	1.0027	3.0260
O4	1.3500	2.2520	2.2246		3.1264	2.3604	0.9608
H5	2.0123	2.5163	1.0026	3.1264		1.7176	3.8322
H6	2.0387	3.1365	1.0027	2.3604	1.7176		3.2944
H7	1.8511	2.2722	3.0260	0.9608	3.8322	3.2944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.897	C1	N3	H6	118.417
C1	O4	H7	105.222	O2	C1	N3	125.860
O2	C1	O4	123.827	N3	C1	O4	110.290
H5	N3	H6	117.861

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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