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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	-244.614734
Energy at 298.15K
HF Energy	-243.895007
Nuclear repulsion energy	123.682123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3719	80.54
2	A'	3825	3650	66.21
3	A'	3689	3520	61.78
4	A'	1883	1797	517.49
5	A'	1647	1572	135.71
6	A'	1469	1402	124.26
7	A'	1273	1215	228.70
8	A'	1098	1048	34.69
9	A'	979	934	34.57
10	A'	598	571	37.97
11	A'	496	473	4.56
12	A"	791	755	28.87
13	A"	585	558	51.56
14	A"	460	439	80.86
15	A"	386i	369i	246.18

Atom	x (Å)	y (Å)
C1	0.000	0.133
O2	-0.050	1.339
N3	1.132	-0.620
O4	-1.098	-0.667
H5	2.017	-0.149
H6	1.086	-1.622
H7	-1.844	-0.061

	C1	O2	N3	O4	H5	H6	H7
C1		1.2079	1.3589	1.3584	2.0362	2.0632	1.8542
O2	1.2079		2.2879	2.2641	2.5464	3.1715	2.2763
N3	1.3589	2.2879		2.2299	1.0026	1.0029	3.0276
O4	1.3584	2.2641	2.2299		3.1574	2.3831	0.9614
H5	2.0362	2.5464	1.0026	3.1574		1.7425	3.8616
H6	2.0632	3.1715	1.0029	2.3831	1.7425		3.3195
H7	1.8542	2.2763	3.0276	0.9614	3.8616	3.3195

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

using model chemistry: QCISD/6-311G**

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	118.347	C1	N3	H6	121.006
C1	O4	H7	104.827	O2	C1	N3	125.978
O2	C1	O4	123.726	N3	C1	O4	110.296
H5	N3	H6	120.647

	hartrees
Energy at 0K	-244.615428
Energy at 298.15K	-244.620387
HF Energy	-243.894674
Nuclear repulsion energy	123.589655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3717	80.71
2	A	3772	3599	44.12
3	A	3651	3483	39.98
4	A	1887	1800	475.12
5	A	1656	1580	110.27
6	A	1467	1400	125.32
7	A	1282	1224	173.78
8	A	1124	1072	86.77
9	A	980	935	30.90
10	A	797	760	61.18
11	A	602	575	57.52
12	A	566	540	78.52
13	A	507	484	22.20
14	A	496	473	170.71
15	A	443	423	118.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	0.125	-0.003
O2	-0.475	1.252	0.009
N3	1.279	-0.228	-0.070
O4	-0.826	-0.983	0.003
H5	1.921	0.504	0.185
H6	1.518	-1.160	0.223
H7	-1.728	-0.652	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2063	1.3708	1.3567	2.0095	2.0349	1.8556
O2	1.2063		2.2963	2.2622	2.5164	3.1360	2.2792
N3	1.3708	2.2963		2.2379	1.0061	1.0064	3.0386
O4	1.3567	2.2622	2.2379		3.1288	2.3603	0.9615
H5	2.0095	2.5164	1.0061	3.1288		1.7128	3.8324
H6	2.0349	3.1360	1.0064	2.3603	1.7128		3.2928
H7	1.8556	2.2792	3.0386	0.9615	3.8324	3.2928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.567	C1	N3	H6	116.906
C1	O4	H7	105.066	O2	C1	N3	125.885
O2	C1	O4	123.814	N3	C1	O4	110.265
H5	N3	H6	116.662

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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