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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	-244.908081
Energy at 298.15K
HF Energy	-244.692099
Nuclear repulsion energy	123.194386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3598	68.49
2	A'	3759	3565	76.01
3	A'	3660	3471	63.28
4	A'	1874	1777	466.55
5	A'	1653	1567	132.26
6	A'	1467	1391	129.93
7	A'	1256	1191	210.42
8	A'	1095	1039	37.23
9	A'	969	919	38.16
10	A'	584	554	36.62
11	A'	489	464	6.76
12	A"	776	736	38.18
13	A"	606	574	70.01
14	A"	492	467	66.58
15	A"	260i	247i	288.01

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.070	1.346
N3	1.142	-0.603
O4	-1.090	-0.690
H5	2.022	-0.117
H6	1.118	-1.609
H7	-1.854	-0.088

	C1	O2	N3	O4	H5	H6	H7
C1		1.2175	1.3571	1.3641	2.0369	2.0677	1.8664
O2	1.2175		2.2949	2.2769	2.5525	3.1845	2.2886
N3	1.3571	2.2949		2.2337	1.0052	1.0059	3.0395
O4	1.3641	2.2769	2.2337		3.1642	2.3922	0.9721
H5	2.0369	2.5525	1.0052	3.1642		1.7437	3.8756
H6	2.0677	3.1845	1.0059	2.3922	1.7437		3.3386
H7	1.8664	2.2886	3.0395	0.9721	3.8756	3.3386

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

using model chemistry: B2PLYP=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	118.379	C1	N3	H6	121.379
C1	O4	H7	104.805	O2	C1	N3	125.999
O2	C1	O4	123.663	N3	C1	O4	110.338
H5	N3	H6	120.242

	hartrees
Energy at 0K	-244.908270
Energy at 298.15K	-244.913089
HF Energy	-244.692123
Nuclear repulsion energy	123.132460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3569	59.36
2	A	3759	3565	73.49
3	A	3637	3449	50.12
4	A	1875	1778	444.59
5	A	1663	1577	114.77
6	A	1465	1389	133.40
7	A	1260	1195	177.85
8	A	1109	1052	69.71
9	A	970	920	36.75
10	A	776	736	52.85
11	A	596	566	87.84
12	A	582	552	43.46
13	A	505	479	27.12
14	A	469	445	21.37
15	A	359	341	302.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.124	-0.002
O2	-0.479	1.259	0.007
N3	1.277	-0.225	-0.054
O4	-0.826	-0.990	0.003
H5	1.940	0.507	0.142
H6	1.540	-1.172	0.170
H7	-1.739	-0.654	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2165	1.3637	1.3638	2.0216	2.0510	1.8682
O2	1.2165		2.2996	2.2758	2.5359	3.1639	2.2907
N3	1.3637	2.2996		2.2388	1.0071	1.0078	3.0464
O4	1.3638	2.2758	2.2388		3.1484	2.3794	0.9721
H5	2.0216	2.5359	1.0071	3.1484		1.7261	3.8596
H6	2.0510	3.1639	1.0078	2.3794	1.7261		3.3235
H7	1.8682	2.2907	3.0464	0.9721	3.8596	3.3235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.210	C1	N3	H6	118.969
C1	O4	H7	104.981	O2	C1	N3	125.964
O2	C1	O4	123.671	N3	C1	O4	110.342
H5	N3	H6	117.888

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

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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