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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	-244.940237
Energy at 298.15K
HF Energy	-244.718914
Nuclear repulsion energy	123.206910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3636	93.49
2	A'	3792	3634	61.08
3	A'	3642	3490	57.62
4	A'	1864	1787	464.74
5	A'	1602	1536	147.39
6	A'	1447	1387	111.30
7	A'	1244	1193	198.90
8	A'	1078	1033	32.09
9	A'	965	925	39.80
10	A'	585	561	34.48
11	A'	489	468	5.50
12	A"	784	752	27.61
13	A"	596	572	57.91
14	A"	485	465	60.59
15	A"	295i	283i	217.15

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.061	1.345
N3	1.139	-0.612
O4	-1.096	-0.681
H5	2.023	-0.128
H6	1.104	-1.619
H7	-1.849	-0.070

	C1	O2	N3	O4	H5	H6	H7
C1		1.2153	1.3596	1.3638	2.0399	2.0694	1.8600
O2	1.2153		2.2949	2.2750	2.5521	3.1848	2.2805
N3	1.3596	2.2949		2.2355	1.0080	1.0083	3.0366
O4	1.3638	2.2750	2.2355		3.1675	2.3911	0.9701
H5	2.0399	2.5521	1.0080	3.1675		1.7518	3.8729
H6	2.0694	3.1848	1.0083	2.3911	1.7518		3.3347
H7	1.8600	2.2805	3.0366	0.9701	3.8729	3.3347

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	118.234	C1	N3	H6	121.123
C1	O4	H7	104.413	O2	C1	N3	125.973
O2	C1	O4	123.691	N3	C1	O4	110.335
H5	N3	H6	120.643

	hartrees
Energy at 0K	-244.940608
Energy at 298.15K	-244.945482
HF Energy	-244.719037
Nuclear repulsion energy	123.139697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3635	84.73
2	A	3745	3590	52.05
3	A	3611	3461	40.90
4	A	1865	1787	436.82
5	A	1613	1546	116.17
6	A	1447	1387	123.63
7	A	1251	1199	160.73
8	A	1099	1053	74.20
9	A	967	927	35.48
10	A	784	751	44.12
11	A	591	566	58.51
12	A	577	553	64.85
13	A	504	483	16.53
14	A	463	443	17.82
15	A	400	383	248.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	0.124	-0.003
O2	-0.480	1.256	0.008
N3	1.280	-0.224	-0.066
O4	-0.825	-0.991	0.003
H5	1.930	0.513	0.172
H6	1.532	-1.164	0.210
H7	-1.733	-0.651	0.008

	C1	O2	N3	O4	H5	H6	H7
C1		1.2141	1.3689	1.3624	2.0174	2.0456	1.8608
O2	1.2141		2.3018	2.2733	2.5276	3.1547	2.2821
N3	1.3689	2.3018		2.2413	1.0111	1.0116	3.0448
O4	1.3624	2.2733	2.2413		3.1430	2.3725	0.9702
H5	2.0174	2.5276	1.0111	3.1430		1.7246	3.8475
H6	2.0456	3.1547	1.0116	2.3725	1.7246		3.3121
H7	1.8608	2.2821	3.0448	0.9702	3.8475	3.3121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.089	C1	N3	H6	117.695
C1	O4	H7	104.573	O2	C1	N3	125.930
O2	C1	O4	123.749	N3	C1	O4	110.290
H5	N3	H6	116.999

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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