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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	-242.924504
Energy at 298.15K	-242.929295
HF Energy	-242.452892
Nuclear repulsion energy	120.594999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3703	3625
2	A'	3569	3493
3	A'	3524	3449
4	A'	1765	1728
5	A'	1681	1645
6	A'	1431	1401
7	A'	1210	1184
8	A'	1062	1040
9	A'	875	856
10	A'	559	547
11	A'	474	464
12	A"	735	720
13	A"	589	576
14	A"	470	460
15	A"	403	395

Atom	x (Å)	y (Å)
C1	0.000	0.148
O2	-0.225	1.372
N3	1.215	-0.487
O4	-1.018	-0.836
H5	2.062	0.064
H6	1.260	-1.497
H7	-1.880	-0.340

	C1	O2	N3	O4	H5	H6	H7
C1		1.2443	1.3707	1.4162	2.0635	2.0724	1.9420
O2	1.2443		2.3511	2.3463	2.6340	3.2306	2.3812
N3	1.3707	2.3511		2.2601	1.0108	1.0113	3.0978
O4	1.4162	2.3463	2.2601		3.2091	2.3722	0.9939
H5	2.0635	2.6340	1.0108	3.2091		1.7556	3.9621
H6	2.0724	3.2306	1.0113	2.3722	1.7556		3.3460
H7	1.9420	2.3812	3.0978	0.9939	3.9621	3.3460

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

using model chemistry: MP4=FULL/3-21G

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	119.335	C1	N3	H6	120.169
C1	O4	H7	106.042	O2	C1	N3	128.012
O2	C1	O4	123.619	N3	C1	O4	108.368
H5	N3	H6	120.496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3703	3624
2	A	3568	3492
3	A	3525	3450
4	A	1765	1727
5	A	1681	1645
6	A	1431	1401
7	A	1210	1185
8	A	1062	1039
9	A	876	857
10	A	735	720
11	A	589	576
12	A	559	547
13	A	475	465
14	A	469	459
15	A	402	393

Atom	x (Å)	y (Å)	z (Å)
C1	0.034	0.144	-0.000
O2	0.534	1.284	0.000
N3	-1.294	-0.194	-0.001
O4	0.799	-1.047	-0.000
H5	-1.991	0.538	0.001
H6	-1.571	-1.167	0.004
H7	1.751	-0.763	0.000

	C1	O2	N3	O4	H5	H6	H7
C1		1.2443	1.3709	1.4159	2.0632	2.0726	1.9419
O2	1.2443		2.3507	2.3461	2.6325	3.2304	2.3813
N3	1.3709	2.3507		2.2606	1.0108	1.0113	3.0982
O4	1.4159	2.3461	2.2606		3.2092	2.3734	0.9938
H5	2.0632	2.6325	1.0108	3.2092		1.7559	3.9620
H6	2.0726	3.2304	1.0113	2.3734	1.7559		3.3470
H7	1.9419	2.3813	3.0982	0.9938	3.9620	3.3470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.285	C1	N3	H6	120.176
C1	O4	H7	106.059	O2	C1	N3	127.956
O2	C1	O4	123.628	N3	C1	O4	108.416
H5	N3	H6	120.537

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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