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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	-244.945492
Energy at 298.15K
HF Energy	-244.719882
Nuclear repulsion energy	123.117298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3642	99.82
2	A'	3814	3627	82.04
3	A'	3668	3488	68.61
4	A'	1828	1739	598.99
5	A'	1639	1559	123.57
6	A'	1438	1368	175.02
7	A'	1233	1173	194.46
8	A'	1087	1034	41.41
9	A'	961	914	48.72
10	A'	580	552	33.63
11	A'	490	466	6.96
12	A"	768	731	23.49
13	A"	590	561	63.50
14	A"	471	448	82.37
15	A"	188i	179i	253.55

Atom	x (Å)	y (Å)
C1	0.000	0.128
O2	-0.079	1.346
N3	1.148	-0.594
O4	-1.087	-0.696
H5	2.022	-0.100
H6	1.132	-1.598
H7	-1.861	-0.115

	C1	O2	N3	O4	H5	H6	H7
C1		1.2204	1.3564	1.3646	2.0349	2.0644	1.8773
O2	1.2204		2.2956	2.2779	2.5506	3.1837	2.3049
N3	1.3564	2.2956		2.2376	1.0040	1.0046	3.0473
O4	1.3646	2.2779	2.2376		3.1660	2.3949	0.9682
H5	2.0349	2.5506	1.0040	3.1660		1.7432	3.8835
H6	2.0644	3.1837	1.0046	2.3949	1.7432		3.3402
H7	1.8773	2.3049	3.0473	0.9682	3.8835	3.3402

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

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

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	118.345	C1	N3	H6	121.227
C1	O4	H7	105.917	O2	C1	N3	125.888
O2	C1	O4	123.476	N3	C1	O4	110.636
H5	N3	H6	120.428

	hartrees
Energy at 0K	-244.945539
Energy at 298.15K	-244.950221
HF Energy	-244.719800
Nuclear repulsion energy	123.091938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3642	99.11
2	A	3800	3614	76.27
3	A	3658	3479	61.92
4	A	1829	1740	583.69
5	A	1643	1563	116.60
6	A	1437	1367	173.96
7	A	1236	1175	178.36
8	A	1093	1040	57.69
9	A	962	915	48.17
10	A	769	731	29.08
11	A	586	558	65.97
12	A	578	550	45.04
13	A	495	471	23.28
14	A	465	442	52.56
15	A	256	243	261.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.123	-0.001
O2	-0.466	1.265	0.004
N3	1.273	-0.236	-0.038
O4	-0.839	-0.981	0.002
H5	1.954	0.490	0.099
H6	1.539	-1.194	0.114
H7	-1.749	-0.651	0.002

	C1	O2	N3	O4	H5	H6	H7
C1		1.2199	1.3595	1.3644	2.0277	2.0568	1.8780
O2	1.2199		2.2976	2.2772	2.5427	3.1741	2.3058
N3	1.3595	2.2976		2.2400	1.0049	1.0055	3.0505
O4	1.3644	2.2772	2.2400		3.1584	2.3892	0.9682
H5	2.0277	2.5427	1.0049	3.1584		1.7348	3.8759
H6	2.0568	3.1741	1.0055	2.3892	1.7348		3.3335
H7	1.8780	2.3058	3.0505	0.9682	3.8759	3.3335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.309	C1	N3	H6	120.105
C1	O4	H7	105.998	O2	C1	N3	125.859
O2	C1	O4	123.482	N3	C1	O4	110.645
H5	N3	H6	119.299

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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