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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	-244.505596
Energy at 298.15K
HF Energy	-243.832106
Nuclear repulsion energy	123.282485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3666	76.82
2	A'	3876	3649	69.74
3	A'	3732	3513	65.92
4	A'	1891	1780	492.90
5	A'	1671	1573	138.69
6	A'	1487	1400	138.35
7	A'	1268	1194	203.57
8	A'	1109	1044	34.84
9	A'	984	926	33.97
10	A'	588	554	39.17
11	A'	493	464	5.93
12	A"	778	732	42.59
13	A"	602	567	69.82
14	A"	491	463	66.77
15	A"	273i	257i	286.81

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.070	1.347
N3	1.142	-0.603
O4	-1.089	-0.690
H5	2.018	-0.118
H6	1.113	-1.604
H7	-1.851	-0.097

	C1	O2	N3	O4	H5	H6	H7
C1		1.2180	1.3572	1.3633	2.0333	2.0610	1.8648
O2	1.2180		2.2955	2.2768	2.5507	3.1790	2.2921
N3	1.3572	2.2955		2.2326	1.0012	1.0016	3.0354
O4	1.3633	2.2768	2.2326		3.1591	2.3844	0.9655
H5	2.0333	2.5507	1.0012	3.1591		1.7397	3.8690
H6	2.0610	3.1790	1.0016	2.3844	1.7397		3.3253
H7	1.8648	2.2921	3.0354	0.9655	3.8690	3.3253

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

using model chemistry: QCISD/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	118.333	C1	N3	H6	121.065
C1	O4	H7	105.124	O2	C1	N3	126.019
O2	C1	O4	123.680	N3	C1	O4	110.301
H5	N3	H6	120.602

	hartrees
Energy at 0K	-244.505836
Energy at 298.15K	-244.510694
HF Energy	-243.831810
Nuclear repulsion energy	123.213727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3665	77.07
2	A	3838	3614	54.06
3	A	3704	3487	49.23
4	A	1892	1782	462.70
5	A	1678	1580	118.54
6	A	1485	1398	140.65
7	A	1273	1199	170.31
8	A	1125	1059	68.24
9	A	984	926	31.99
10	A	779	733	61.43
11	A	595	560	77.74
12	A	584	550	60.87
13	A	507	477	25.09
14	A	471	444	19.28
15	A	374	352	303.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.124	-0.002
O2	-0.479	1.259	0.007
N3	1.278	-0.225	-0.058
O4	-0.825	-0.990	0.002
H5	1.933	0.507	0.150
H6	1.533	-1.165	0.184
H7	-1.733	-0.662	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2169	1.3651	1.3622	2.0160	2.0432	1.8656
O2	1.2169		2.3009	2.2755	2.5308	3.1560	2.2936
N3	1.3651	2.3009		2.2382	1.0036	1.0040	3.0428
O4	1.3622	2.2755	2.2382		3.1409	2.3714	0.9656
H5	2.0160	2.5308	1.0036	3.1409		1.7195	3.8500
H6	2.0432	3.1560	1.0040	2.3714	1.7195		3.3095
H7	1.8656	2.2936	3.0428	0.9656	3.8500	3.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.820	C1	N3	H6	118.379
C1	O4	H7	105.261	O2	C1	N3	125.935
O2	C1	O4	123.735	N3	C1	O4	110.302
H5	N3	H6	117.845

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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