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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	-244.467015
Energy at 298.15K
HF Energy	-243.817608
Nuclear repulsion energy	123.409061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3602	73.74
2	A'	3784	3582	80.84
3	A'	3674	3478	72.55
4	A'	1925	1822	542.81
5	A'	1665	1576	168.74
6	A'	1502	1421	125.47
7	A'	1285	1216	223.64
8	A'	1118	1058	29.10
9	A'	995	942	33.02
10	A'	598	566	40.86
11	A'	498	471	6.44
12	A"	790	748	44.66
13	A"	608	576	77.80
14	A"	499	473	68.21
15	A"	288i	273i	313.99

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.073	1.342
N3	1.141	-0.600
O4	-1.087	-0.688
H5	2.023	-0.114
H6	1.117	-1.607
H7	-1.856	-0.093

	C1	O2	N3	O4	H5	H6	H7
C1		1.2139	1.3553	1.3606	2.0375	2.0654	1.8697
O2	1.2139		2.2906	2.2698	2.5515	3.1800	2.2894
N3	1.3553	2.2906		2.2297	1.0069	1.0072	3.0404
O4	1.3606	2.2698	2.2297		3.1621	2.3869	0.9733
H5	2.0375	2.5515	1.0069	3.1621		1.7470	3.8792
H6	2.0654	3.1800	1.0072	2.3869	1.7470		3.3363
H7	1.8697	2.2894	3.0404	0.9733	3.8792	3.3363

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

using model chemistry: CCD/6-31G*

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	118.469	C1	N3	H6	121.212
C1	O4	H7	105.263	O2	C1	N3	126.056
O2	C1	O4	123.579	N3	C1	O4	110.365
H5	N3	H6	120.319

	hartrees
Energy at 0K	-244.467299
Energy at 298.15K	-244.472191
HF Energy	-243.817461
Nuclear repulsion energy	123.326688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3581	82.93
2	A	3768	3567	55.59
3	A	3646	3451	53.91
4	A	1928	1825	507.33
5	A	1678	1589	138.19
6	A	1500	1420	134.74
7	A	1291	1222	186.67
8	A	1136	1075	64.11
9	A	996	942	31.77
10	A	792	749	65.70
11	A	604	571	75.04
12	A	591	559	76.47
13	A	513	486	25.88
14	A	476	451	19.55
15	A	392	371	329.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.124	-0.002
O2	-0.475	1.256	0.007
N3	1.276	-0.228	-0.060
O4	-0.827	-0.985	0.003
H5	1.937	0.505	0.154
H6	1.532	-1.172	0.190
H7	-1.742	-0.653	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2126	1.3640	1.3597	2.0194	2.0464	1.8710
O2	1.2126		2.2964	2.2682	2.5302	3.1553	2.2913
N3	1.3640	2.2964		2.2366	1.0093	1.0096	3.0492
O4	1.3597	2.2682	2.2366		3.1435	2.3738	0.9734
H5	2.0194	2.5302	1.0093	3.1435		1.7257	3.8598
H6	2.0464	3.1553	1.0096	2.3738	1.7257		3.3200
H7	1.8710	2.2913	3.0492	0.9734	3.8598	3.3200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.808	C1	N3	H6	118.350
C1	O4	H7	105.439	O2	C1	N3	125.951
O2	C1	O4	123.619	N3	C1	O4	110.402
H5	N3	H6	117.472

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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