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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	-244.515424
Energy at 298.15K
HF Energy	-243.842096
Nuclear repulsion energy	123.387788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3678	96.96
2	A'	3872	3648	83.31
3	A'	3728	3513	74.93
4	A'	1881	1772	672.84
5	A'	1674	1577	136.99
6	A'	1478	1393	177.50
7	A'	1267	1194	204.16
8	A'	1114	1050	36.73
9	A'	990	932	40.75
10	A'	594	560	37.56
11	A'	498	469	6.45
12	A"	780	735	25.97
13	A"	591	557	67.20
14	A"	469	442	85.07
15	A"	315i	296i	269.83

Atom	x (Å)	y (Å)
C1	0.000	0.129
O2	-0.072	1.343
N3	1.143	-0.600
O4	-1.088	-0.688
H5	2.019	-0.113
H6	1.119	-1.602
H7	-1.860	-0.107

	C1	O2	N3	O4	H5	H6	H7
C1		1.2163	1.3558	1.3608	2.0336	2.0609	1.8747
O2	1.2163		2.2915	2.2713	2.5478	3.1765	2.3023
N3	1.3558	2.2915		2.2334	1.0022	1.0024	3.0431
O4	1.3608	2.2713	2.2334		3.1604	2.3888	0.9655
H5	2.0336	2.5478	1.0022	3.1604		1.7403	3.8789
H6	2.0609	3.1765	1.0024	2.3888	1.7403		3.3324
H7	1.8747	2.3023	3.0431	0.9655	3.8789	3.3324

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

using model chemistry: CCD/6-31+G**

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	118.410	C1	N3	H6	121.106
C1	O4	H7	106.139	O2	C1	N3	125.893
O2	C1	O4	123.508	N3	C1	O4	110.599
H5	N3	H6	120.484

	hartrees
Energy at 0K	-244.515697
Energy at 298.15K	-244.520581
HF Energy	-243.841761
Nuclear repulsion energy	123.328442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3677	96.73
2	A	3839	3618	68.09
3	A	3703	3490	58.55
4	A	1884	1775	630.76
5	A	1682	1585	119.03
6	A	1476	1391	176.08
7	A	1273	1199	167.86
8	A	1129	1064	71.51
9	A	990	933	39.28
10	A	785	740	43.18
11	A	598	564	54.29
12	A	578	544	78.84
13	A	506	477	28.16
14	A	466	439	26.68
15	A	400	377	294.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	0.123	-0.001
O2	-0.463	1.262	0.006
N3	1.275	-0.238	-0.056
O4	-0.838	-0.977	0.003
H5	1.941	0.486	0.145
H6	1.524	-1.185	0.171
H7	-1.747	-0.650	0.002

	C1	O2	N3	O4	H5	H6	H7
C1		1.2151	1.3631	1.3598	2.0178	2.0447	1.8755
O2	1.2151		2.2960	2.2698	2.5296	3.1557	2.3037
N3	1.3631	2.2960		2.2390	1.0043	1.0046	3.0502
O4	1.3598	2.2698	2.2390		3.1438	2.3771	0.9656
H5	2.0178	2.5296	1.0043	3.1438		1.7220	3.8618
H6	2.0447	3.1557	1.0046	2.3771	1.7220		3.3185
H7	1.8755	2.3037	3.0502	0.9656	3.8618	3.3185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.111	C1	N3	H6	118.661
C1	O4	H7	106.275	O2	C1	N3	125.788
O2	C1	O4	123.555	N3	C1	O4	110.627
H5	N3	H6	118.010

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

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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