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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	-244.787849
Energy at 298.15K
HF Energy	-243.929127
Nuclear repulsion energy	123.897102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3702	93.80
2	A'	3807	3663	74.07
3	A'	3668	3531	63.56
4	A'	1846	1776	577.02
5	A'	1642	1580	119.14
6	A'	1459	1404	142.34
7	A'	1256	1209	198.53
8	A'	1095	1053	40.88
9	A'	977	940	36.83
10	A'	595	573	35.13
11	A'	495	476	5.96
12	A"	800	770	23.14
13	A"	592	570	55.35
14	A"	486	468	65.16
15	A"	246i	237i	215.96

Atom	x (Å)	y (Å)
C1	0.000	0.129
O2	-0.057	1.336
N3	1.134	-0.610
O4	-1.092	-0.673
H5	2.012	-0.131
H6	1.097	-1.609
H7	-1.849	-0.077

	C1	O2	N3	O4	H5	H6	H7
C1		1.2089	1.3531	1.3547	2.0287	2.0551	1.8599
O2	1.2089		2.2817	2.2598	2.5369	3.1636	2.2814
N3	1.3531	2.2817		2.2268	1.0001	1.0004	3.0296
O4	1.3547	2.2598	2.2268		3.1510	2.3807	0.9630
H5	2.0287	2.5369	1.0001	3.1510		1.7387	3.8609
H6	2.0551	3.1636	1.0004	2.3807	1.7387		3.3200
H7	1.8599	2.2814	3.0296	0.9630	3.8609	3.3200

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

using model chemistry: QCISD/aug-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	118.338	C1	N3	H6	120.942
C1	O4	H7	105.493	O2	C1	N3	125.798
O2	C1	O4	123.550	N3	C1	O4	110.652
H5	N3	H6	120.720

	hartrees
Energy at 0K	-244.788003
Energy at 298.15K	-244.792834
HF Energy	-243.928994
Nuclear repulsion energy	123.831490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3702	93.61
2	A	3777	3635	63.68
3	A	3648	3511	51.62
4	A	1849	1779	551.36
5	A	1651	1589	103.23
6	A	1457	1402	145.04
7	A	1261	1214	170.87
8	A	1110	1068	69.16
9	A	977	940	35.18
10	A	800	770	32.08
11	A	598	576	46.37
12	A	578	556	66.55
13	A	504	485	22.12
14	A	470	453	28.65
15	A	331	319	236.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.123	-0.002
O2	-0.464	1.254	0.006
N3	1.271	-0.234	-0.052
O4	-0.834	-0.975	0.003
H5	1.937	0.491	0.137
H6	1.522	-1.181	0.161
H7	-1.737	-0.641	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2079	1.3595	1.3542	2.0154	2.0411	1.8613
O2	1.2079		2.2863	2.2588	2.5224	3.1458	2.2831
N3	1.3595	2.2863		2.2316	1.0021	1.0024	3.0361
O4	1.3542	2.2588	2.2316		3.1368	2.3700	0.9630
H5	2.0154	2.5224	1.0021	3.1368		1.7225	3.8466
H6	2.0411	3.1458	1.0024	2.3700	1.7225		3.3073
H7	1.8613	2.2831	3.0361	0.9630	3.8466	3.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.354	C1	N3	H6	118.804
C1	O4	H7	105.638	O2	C1	N3	125.769
O2	C1	O4	123.567	N3	C1	O4	110.644
H5	N3	H6	118.482

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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