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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	-245.089340
Energy at 298.15K
HF Energy	-244.801213
Nuclear repulsion energy	123.767446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3647	89.22
2	A'	3793	3625	69.32
3	A'	3655	3494	59.31
4	A'	1838	1757	501.15
5	A'	1629	1557	112.82
6	A'	1440	1377	131.38
7	A'	1237	1182	195.88
8	A'	1083	1035	45.03
9	A'	959	916	44.80
10	A'	588	562	33.11
11	A'	491	469	6.52
12	A"	790	755	23.65
13	A"	593	567	53.88
14	A"	483	462	63.62
15	A"	188i	180i	211.93

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.074	1.337
N3	1.141	-0.595
O4	-1.085	-0.689
H5	2.014	-0.107
H6	1.119	-1.595
H7	-1.848	-0.099

	C1	O2	N3	O4	H5	H6	H7
C1		1.2093	1.3525	1.3598	2.0277	2.0563	1.8619
O2	1.2093		2.2830	2.2646	2.5387	3.1657	2.2823
N3	1.3525	2.2830		2.2286	0.9997	1.0001	3.0301
O4	1.3598	2.2646	2.2286		3.1532	2.3828	0.9642
H5	2.0277	2.5387	0.9997	3.1532		1.7367	3.8616
H6	2.0563	3.1657	1.0001	2.3828	1.7367		3.3223
H7	1.8619	2.2823	3.0301	0.9642	3.8616	3.3223

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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	118.324	C1	N3	H6	121.135
C1	O4	H7	105.218	O2	C1	N3	125.953
O2	C1	O4	123.540	N3	C1	O4	110.508
H5	N3	H6	120.541

	hartrees
Energy at 0K	-245.089398
Energy at 298.15K	-245.094130
HF Energy	-244.801206
Nuclear repulsion energy	123.726921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3648	89.25
2	A	3775	3608	62.83
3	A	3643	3482	52.33
4	A	1840	1758	487.71
5	A	1633	1561	104.43
6	A	1438	1375	132.97
7	A	1239	1184	176.74
8	A	1090	1042	63.76
9	A	959	917	43.99
10	A	789	754	28.92
11	A	592	566	50.73
12	A	582	556	51.19
13	A	498	476	23.99
14	A	472	451	32.23
15	A	264	252	231.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.125	-0.002
O2	-0.460	1.257	0.005
N3	1.268	-0.237	-0.041
O4	-0.837	-0.975	0.002
H5	1.946	0.484	0.109
H6	1.525	-1.190	0.129
H7	-1.740	-0.636	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2085	1.3564	1.3597	2.0193	2.0468	1.8641
O2	1.2085		2.2857	2.2640	2.5296	3.1537	2.2851
N3	1.3564	2.2857		2.2317	1.0009	1.0014	3.0349
O4	1.3597	2.2640	2.2317		3.1443	2.3754	0.9641
H5	2.0193	2.5296	1.0009	3.1443		1.7263	3.8535
H6	2.0468	3.1537	1.0014	2.3754	1.7263		3.3137
H7	1.8641	2.2851	3.0349	0.9641	3.8535	3.3137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.076	C1	N3	H6	119.724
C1	O4	H7	105.409	O2	C1	N3	125.936
O2	C1	O4	123.551	N3	C1	O4	110.501
H5	N3	H6	119.116

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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