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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	-244.765508
Energy at 298.15K
HF Energy	-243.925101
Nuclear repulsion energy	124.066380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3643	90.97
2	A'	3826	3601	72.89
3	A'	3686	3470	65.70
4	A'	1881	1771	544.30
5	A'	1644	1548	133.44
6	A'	1474	1387	132.75
7	A'	1264	1189	201.57
8	A'	1100	1035	38.16
9	A'	984	926	33.78
10	A'	599	564	37.06
11	A'	496	467	5.98
12	A"	807	760	26.46
13	A"	595	560	56.20
14	A"	487	458	63.55
15	A"	260i	244i	221.33

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.060	1.334
N3	1.134	-0.608
O4	-1.090	-0.673
H5	2.011	-0.129
H6	1.097	-1.606
H7	-1.843	-0.074

	C1	O2	N3	O4	H5	H6	H7
C1		1.2056	1.3526	1.3537	2.0271	2.0534	1.8540
O2	1.2056		2.2793	2.2556	2.5352	3.1594	2.2717
N3	1.3526	2.2793		2.2251	0.9988	0.9990	3.0241
O4	1.3537	2.2556	2.2251		3.1481	2.3782	0.9615
H5	2.0271	2.5352	0.9988	3.1481		1.7366	3.8536
H6	2.0534	3.1594	0.9990	2.3782	1.7366		3.3150
H7	1.8540	2.2717	3.0241	0.9615	3.8536	3.3150

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

using model chemistry: CCSD/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	118.323	C1	N3	H6	120.927
C1	O4	H7	105.146	O2	C1	N3	125.892
O2	C1	O4	123.500	N3	C1	O4	110.608
H5	N3	H6	120.750

	hartrees
Energy at 0K	-244.765720
Energy at 298.15K	-244.770590
HF Energy	-243.924972
Nuclear repulsion energy	123.996430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3642	91.09
2	A	3789	3566	59.10
3	A	3661	3445	51.03
4	A	1885	1774	514.86
5	A	1651	1554	113.67
6	A	1472	1386	136.36
7	A	1269	1194	170.42
8	A	1115	1049	68.99
9	A	985	927	31.51
10	A	807	759	38.38
11	A	602	567	48.26
12	A	579	545	70.58
13	A	506	476	21.97
14	A	471	443	21.78
15	A	358	337	256.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.123	-0.002
O2	-0.466	1.250	0.007
N3	1.272	-0.232	-0.057
O4	-0.831	-0.975	0.002
H5	1.930	0.494	0.149
H6	1.520	-1.173	0.180
H7	-1.732	-0.639	0.008

	C1	O2	N3	O4	H5	H6	H7
C1		1.2045	1.3604	1.3527	2.0106	2.0364	1.8549
O2	1.2045		2.2847	2.2544	2.5163	3.1373	2.2735
N3	1.3604	2.2847		2.2306	1.0012	1.0014	3.0315
O4	1.3527	2.2544	2.2306		3.1304	2.3655	0.9616
H5	2.0106	2.5163	1.0012	3.1304		1.7167	3.8352
H6	2.0364	3.1373	1.0014	2.3655	1.7167		3.2994
H7	1.8549	2.2735	3.0315	0.9616	3.8352	3.2994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.886	C1	N3	H6	118.334
C1	O4	H7	105.291	O2	C1	N3	125.818
O2	C1	O4	123.558	N3	C1	O4	110.599
H5	N3	H6	118.020

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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