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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	-244.486269
Energy at 298.15K
HF Energy	-243.817359
Nuclear repulsion energy	123.341413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3604	71.40
2	A'	3764	3575	78.21
3	A'	3664	3480	71.14
4	A'	1909	1813	517.38
5	A'	1662	1578	159.69
6	A'	1497	1422	124.21
7	A'	1280	1216	218.27
8	A'	1114	1058	29.75
9	A'	990	941	32.93
10	A'	594	564	40.56
11	A'	496	471	6.35
12	A"	790	750	44.56
13	A"	608	578	75.98
14	A"	497	472	68.20
15	A"	286i	272i	311.05

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.073	1.344
N3	1.141	-0.600
O4	-1.086	-0.690
H5	2.023	-0.113
H6	1.117	-1.608
H7	-1.856	-0.092

	C1	O2	N3	O4	H5	H6	H7
C1		1.2156	1.3552	1.3612	2.0376	2.0658	1.8693
O2	1.2156		2.2920	2.2722	2.5525	3.1820	2.2896
N3	1.3552	2.2920		2.2296	1.0072	1.0076	3.0401
O4	1.3612	2.2722	2.2296		3.1624	2.3866	0.9743
H5	2.0376	2.5525	1.0072	3.1624		1.7477	3.8790
H6	2.0658	3.1820	1.0076	2.3866	1.7477		3.3366
H7	1.8693	2.2896	3.0401	0.9743	3.8790	3.3366

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

using model chemistry: CCSD=FULL/6-31G*

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	118.461	C1	N3	H6	121.220
C1	O4	H7	105.130	O2	C1	N3	126.054
O2	C1	O4	123.617	N3	C1	O4	110.329
H5	N3	H6	120.319

	hartrees
Energy at 0K	-244.486549
Energy at 298.15K	-244.491427
HF Energy	-243.817216
Nuclear repulsion energy	123.261982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3574	80.60
2	A	3758	3569	53.71
3	A	3636	3453	52.65
4	A	1911	1815	484.77
5	A	1675	1590	131.65
6	A	1495	1420	132.20
7	A	1285	1221	182.04
8	A	1132	1075	64.41
9	A	991	941	31.52
10	A	791	751	64.71
11	A	601	571	82.03
12	A	590	560	66.55
13	A	512	486	25.73
14	A	474	451	19.44
15	A	386	367	326.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.124	-0.002
O2	-0.479	1.256	0.007
N3	1.277	-0.225	-0.059
O4	-0.824	-0.988	0.003
H5	1.936	0.510	0.153
H6	1.535	-1.169	0.188
H7	-1.740	-0.657	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2145	1.3636	1.3602	2.0196	2.0471	1.8706
O2	1.2145		2.2977	2.2708	2.5313	3.1578	2.2918
N3	1.3636	2.2977		2.2360	1.0096	1.0100	3.0485
O4	1.3602	2.2708	2.2360		3.1438	2.3735	0.9743
H5	2.0196	2.5313	1.0096	3.1438		1.7267	3.8597
H6	2.0471	3.1578	1.0100	2.3735	1.7267		3.3204
H7	1.8706	2.2918	3.0485	0.9743	3.8597	3.3204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.835	C1	N3	H6	118.418
C1	O4	H7	105.306	O2	C1	N3	125.958
O2	C1	O4	123.666	N3	C1	O4	110.348
H5	N3	H6	117.516

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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