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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-48.667668
Energy at 298.15K	-48.672362
HF Energy	-48.225819
Nuclear repulsion energy	66.976103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3665	56.44
2	A'	3629	3542	53.13
3	A'	3591	3505	67.86
4	A'	1725	1683	475.73
5	A'	1667	1627	109.76
6	A'	1388	1355	169.62
7	A'	1201	1172	140.70
8	A'	1079	1053	109.72
9	A'	865	845	89.01
10	A'	531	518	27.22
11	A'	462	451	8.55
12	A"	686	669	30.47
13	A"	568	554	93.99
14	A"	446	435	238.79
15	A"	373	364	241.24

Atom	x (Å)	y (Å)
C1	0.000	0.142
O2	-0.215	1.389
N3	1.229	-0.494
O4	-1.040	-0.836
H5	2.069	0.068
H6	1.279	-1.504
H7	-1.912	-0.377

	C1	O2	N3	O4	H5	H6	H7
C1		1.2649	1.3841	1.4283	2.0707	2.0850	1.9815
O2	1.2649		2.3729	2.3735	2.6384	3.2560	2.4496
N3	1.3841	2.3729		2.2948	1.0112	1.0112	3.1433
O4	1.4283	2.3735	2.2948		3.2384	2.4133	0.9855
H5	2.0707	2.6384	1.0112	3.2384		1.7599	4.0063
H6	2.0850	3.2560	1.0112	2.4133	1.7599		3.3842
H7	1.9815	2.4496	3.1433	0.9855	4.0063	3.3842

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

using model chemistry: MP2/CEP-121G

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	118.820	C1	N3	H6	120.217
C1	O4	H7	108.969	O2	C1	N3	127.160
O2	C1	O4	123.489	N3	C1	O4	109.352
H5	N3	H6	120.962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3665	56.36
2	A	3630	3543	53.05
3	A	3591	3505	67.74
4	A	1726	1684	480.37
5	A	1668	1628	105.70
6	A	1387	1354	169.27
7	A	1200	1172	139.38
8	A	1078	1052	110.06
9	A	864	843	90.45
10	A	685	669	30.15
11	A	567	553	92.63
12	A	530	518	27.07
13	A	462	451	8.52
14	A	444	434	246.95
15	A	374	365	234.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	0.141	0.000
O2	0.461	1.328	-0.000
N3	-1.298	-0.266	-0.000
O4	0.873	-1.010	0.000
H5	-2.024	0.438	0.001
H6	-1.528	-1.250	-0.001
H7	1.813	-0.716	0.000

	C1	O2	N3	O4	H5	H6	H7
C1		1.2643	1.3841	1.4291	2.0708	2.0852	1.9825
O2	1.2643		2.3728	2.3740	2.6390	3.2559	2.4510
N3	1.3841	2.3728		2.2945	1.0112	1.0113	3.1433
O4	1.4291	2.3740	2.2945		3.2384	2.4125	0.9854
H5	2.0708	2.6390	1.0112	3.2384		1.7597	4.0069
H6	2.0852	3.2559	1.0113	2.4125	1.7597		3.3835
H7	1.9825	2.4510	3.1433	0.9854	4.0069	3.3835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.834	C1	N3	H6	120.233
C1	O4	H7	108.998	O2	C1	N3	127.204
O2	C1	O4	123.514	N3	C1	O4	109.282
H5	N3	H6	120.933

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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