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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	-244.650658
Energy at 298.15K
HF Energy	-243.851997
Nuclear repulsion energy	123.971754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3677	83.94
2	A'	3848	3646	74.21
3	A'	3708	3513	69.41
4	A'	1891	1792	474.63
5	A'	1642	1555	137.44
6	A'	1479	1401	114.80
7	A'	1268	1202	201.07
8	A'	1100	1042	33.28
9	A'	986	934	29.12
10	A'	595	564	38.35
11	A'	494	468	5.70
12	A"	811	768	30.71
13	A"	607	575	59.66
14	A"	497	471	59.60
15	A"	273i	259i	231.50

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.048	1.337
N3	1.127	-0.619
O4	-1.095	-0.666
H5	2.011	-0.150
H6	1.081	-1.619
H7	-1.841	-0.059

	C1	O2	N3	O4	H5	H6	H7
C1		1.2068	1.3543	1.3542	2.0301	2.0577	1.8509
O2	1.2068		2.2824	2.2600	2.5394	3.1648	2.2728
N3	1.3543	2.2824		2.2221	1.0006	1.0007	3.0205
O4	1.3542	2.2600	2.2221		3.1477	2.3758	0.9618
H5	2.0301	2.5394	1.0006	3.1477		1.7384	3.8527
H6	2.0577	3.1648	1.0007	2.3758	1.7384		3.3128
H7	1.8509	2.2728	3.0205	0.9618	3.8527	3.3128

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

using model chemistry: QCISD/6-31G(2df,p)

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	118.334	C1	N3	H6	121.066
C1	O4	H7	104.834	O2	C1	N3	125.949
O2	C1	O4	123.792	N3	C1	O4	110.259
H5	N3	H6	120.600

	hartrees
Energy at 0K	-244.650924
Energy at 298.15K	-244.655807
HF Energy	-243.851890
Nuclear repulsion energy	123.886323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3675	84.15
2	A	3807	3607	58.77
3	A	3678	3484	52.11
4	A	1894	1794	447.35
5	A	1651	1564	114.56
6	A	1477	1399	119.18
7	A	1274	1207	168.60
8	A	1117	1058	65.26
9	A	987	935	26.56
10	A	809	767	44.56
11	A	601	569	63.86
12	A	587	557	63.97
13	A	509	482	18.79
14	A	472	447	17.57
15	A	374	354	262.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.044	0.124	-0.003
O2	-0.480	1.248	0.008
N3	1.274	-0.221	-0.060
O4	-0.818	-0.985	0.003
H5	1.924	0.512	0.158
H6	1.529	-1.158	0.191
H7	-1.722	-0.658	0.007

	C1	O2	N3	O4	H5	H6	H7
C1		1.2056	1.3634	1.3529	2.0118	2.0388	1.8517
O2	1.2056		2.2888	2.2586	2.5184	3.1403	2.2746
N3	1.3634	2.2888		2.2283	1.0034	1.0036	3.0289
O4	1.3529	2.2586	2.2283		3.1278	2.3612	0.9620
H5	2.0118	2.5184	1.0034	3.1278		1.7166	3.8321
H6	2.0388	3.1403	1.0036	2.3612	1.7166		3.2952
H7	1.8517	2.2746	3.0289	0.9620	3.8321	3.2952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.588	C1	N3	H6	118.139
C1	O4	H7	104.989	O2	C1	N3	125.876
O2	C1	O4	123.861	N3	C1	O4	110.237
H5	N3	H6	117.590

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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