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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	-244.767933
Energy at 298.15K
HF Energy	-243.924878
Nuclear repulsion energy	123.963245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3693	89.56
2	A'	3823	3653	71.85
3	A'	3683	3519	64.27
4	A'	1869	1786	527.99
5	A'	1642	1569	128.01
6	A'	1469	1404	132.09
7	A'	1260	1204	199.93
8	A'	1096	1048	38.88
9	A'	979	936	34.48
10	A'	596	570	36.38
11	A'	494	472	5.93
12	A"	803	767	25.99
13	A"	594	568	55.50
14	A"	485	464	63.62
15	A"	264i	252i	220.78

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.062	1.335
N3	1.135	-0.607
O4	-1.090	-0.675
H5	2.011	-0.127
H6	1.100	-1.605
H7	-1.843	-0.077

	C1	O2	N3	O4	H5	H6	H7
C1		1.2073	1.3532	1.3551	2.0277	2.0542	1.8545
O2	1.2073		2.2814	2.2584	2.5370	3.1618	2.2730
N3	1.3532	2.2814		2.2265	0.9990	0.9992	3.0250
O4	1.3551	2.2584	2.2265		3.1497	2.3793	0.9618
H5	2.0277	2.5370	0.9990	3.1497		1.7368	3.8547
H6	2.0542	3.1618	0.9992	2.3793	1.7368		3.3162
H7	1.8545	2.2730	3.0250	0.9618	3.8547	3.3162

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

using model chemistry: QCISD/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	118.323	C1	N3	H6	120.940
C1	O4	H7	105.069	O2	C1	N3	125.902
O2	C1	O4	123.508	N3	C1	O4	110.590
H5	N3	H6	120.737

	hartrees
Energy at 0K	-244.768158
Energy at 298.15K	-244.773026
HF Energy	-243.924737
Nuclear repulsion energy	123.891082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3692	89.73
2	A	3785	3617	57.86
3	A	3657	3494	49.47
4	A	1872	1789	498.81
5	A	1650	1576	108.88
6	A	1467	1402	134.86
7	A	1265	1209	167.68
8	A	1112	1063	71.04
9	A	980	936	32.06
10	A	802	767	38.30
11	A	599	573	48.56
12	A	578	552	69.52
13	A	505	482	21.61
14	A	469	448	21.32
15	A	363	347	255.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.123	-0.002
O2	-0.468	1.251	0.007
N3	1.273	-0.231	-0.058
O4	-0.831	-0.977	0.002
H5	1.930	0.495	0.151
H6	1.521	-1.172	0.182
H7	-1.732	-0.640	0.008

	C1	O2	N3	O4	H5	H6	H7
C1		1.2062	1.3612	1.3541	2.0107	2.0366	1.8554
O2	1.2062		2.2869	2.2571	2.5177	3.1391	2.2748
N3	1.3612	2.2869		2.2321	1.0014	1.0017	3.0326
O4	1.3541	2.2571	2.2321		3.1314	2.3661	0.9619
H5	2.0107	2.5177	1.0014	3.1314		1.7164	3.8358
H6	2.0366	3.1391	1.0017	2.3661	1.7164		3.3000
H7	1.8554	2.2748	3.0326	0.9619	3.8358	3.3000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.818	C1	N3	H6	118.270
C1	O4	H7	105.217	O2	C1	N3	125.830
O2	C1	O4	123.567	N3	C1	O4	110.577
H5	N3	H6	117.935

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

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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