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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	-244.635122
Energy at 298.15K
HF Energy	-243.916240
Nuclear repulsion energy	123.801375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3692	84.54
2	A'	3819	3645	72.80
3	A'	3681	3513	66.53
4	A'	1871	1786	597.58
5	A'	1653	1577	122.62
6	A'	1465	1398	145.40
7	A'	1271	1213	224.99
8	A'	1104	1054	39.08
9	A'	978	933	41.07
10	A'	603	575	35.42
11	A'	503	480	5.71
12	A"	771	736	23.55
13	A"	571	545	58.55
14	A"	436	416	89.29
15	A"	414i	395i	251.86

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.065	1.336
N3	1.138	-0.604
O4	-1.090	-0.680
H5	2.015	-0.121
H6	1.106	-1.605
H7	-1.851	-0.089

	C1	O2	N3	O4	H5	H6	H7
C1		1.2072	1.3543	1.3581	2.0311	2.0586	1.8642
O2	1.2072		2.2825	2.2616	2.5398	3.1660	2.2853
N3	1.3543	2.2825		2.2287	1.0017	1.0019	3.0330
O4	1.3581	2.2616	2.2287		3.1549	2.3830	0.9640
H5	2.0311	2.5398	1.0017	3.1549		1.7405	3.8668
H6	2.0586	3.1660	1.0019	2.3830	1.7405		3.3237
H7	1.8642	2.2853	3.0330	0.9640	3.8668	3.3237

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

using model chemistry: CCSD/TZVP

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	118.337	C1	N3	H6	121.052
C1	O4	H7	105.546	O2	C1	N3	125.922
O2	C1	O4	123.574	N3	C1	O4	110.504
H5	N3	H6	120.610

	hartrees
Energy at 0K	-244.635811
Energy at 298.15K	-244.640769
HF Energy	-243.915771
Nuclear repulsion energy	123.708928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3691	84.61
2	A	3771	3599	50.65
3	A	3648	3481	46.20
4	A	1876	1791	549.32
5	A	1660	1584	103.87
6	A	1462	1395	140.88
7	A	1281	1223	166.38
8	A	1126	1075	90.67
9	A	978	934	38.55
10	A	781	746	55.28
11	A	607	580	53.79
12	A	559	534	84.59
13	A	512	489	110.96
14	A	503	480	104.92
15	A	439	419	106.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.125	-0.002
O2	-0.457	1.256	0.008
N3	1.274	-0.242	-0.068
O4	-0.839	-0.971	0.004
H5	1.928	0.480	0.179
H6	1.506	-1.180	0.209
H7	-1.743	-0.637	-0.001

	C1	O2	N3	O4	H5	H6	H7
C1		1.2055	1.3653	1.3568	2.0078	2.0332	1.8661
O2	1.2055		2.2902	2.2596	2.5146	3.1345	2.2883
N3	1.3653	2.2902		2.2365	1.0047	1.0051	3.0435
O4	1.3568	2.2596	2.2365		3.1296	2.3627	0.9640
H5	2.0078	2.5146	1.0047	3.1296		1.7126	3.8418
H6	2.0332	3.1345	1.0051	2.3627	1.7126		3.3004
H7	1.8661	2.2883	3.0435	0.9640	3.8418	3.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.967	C1	N3	H6	117.329
C1	O4	H7	105.800	O2	C1	N3	125.840
O2	C1	O4	123.629	N3	C1	O4	110.491
H5	N3	H6	116.893

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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