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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	-244.595633
Energy at 298.15K
HF Energy	-243.867873
Nuclear repulsion energy	123.011197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3832	87.56
2	A'	3801	3801	68.85
3	A'	3655	3655	62.31
4	A'	1837	1837	590.24
5	A'	1637	1637	114.51
6	A'	1450	1450	130.57
7	A'	1260	1260	209.01
8	A'	1091	1091	33.98
9	A'	964	964	41.34
10	A'	589	589	34.30
11	A'	491	491	5.76
12	A"	789	789	21.67
13	A"	587	587	57.92
14	A"	486	486	63.02
15	A"	224i	224i	218.43

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.062	1.347
N3	1.143	-0.610
O4	-1.097	-0.683
H5	2.026	-0.127
H6	1.107	-1.617
H7	-1.859	-0.087

	C1	O2	N3	O4	H5	H6	H7
C1		1.2178	1.3620	1.3660	2.0427	2.0686	1.8721
O2	1.2178		2.2982	2.2786	2.5560	3.1859	2.2997
N3	1.3620	2.2982		2.2412	1.0071	1.0073	3.0473
O4	1.3660	2.2786	2.2412		3.1727	2.3938	0.9671
H5	2.0427	2.5560	1.0071	3.1727		1.7508	3.8859
H6	2.0686	3.1859	1.0073	2.3938	1.7508		3.3372
H7	1.8721	2.2997	3.0473	0.9671	3.8859	3.3372

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	118.371	C1	N3	H6	120.911
C1	O4	H7	105.446	O2	C1	N3	125.869
O2	C1	O4	123.645	N3	C1	O4	110.486
H5	N3	H6	120.718

	hartrees
Energy at 0K	-244.595777
Energy at 298.15K	-244.600570
HF Energy	-243.867784
Nuclear repulsion energy	122.949920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3831	87.47
2	A	3766	3766	57.85
3	A	3630	3630	48.77
4	A	1840	1840	559.07
5	A	1638	1638	102.65
6	A	1447	1447	129.20
7	A	1264	1264	183.63
8	A	1106	1106	60.44
9	A	965	965	39.34
10	A	787	787	30.72
11	A	592	592	45.86
12	A	572	572	72.74
13	A	500	500	20.11
14	A	469	469	25.58
15	A	316	316	241.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.124	-0.002
O2	-0.466	1.264	0.007
N3	1.279	-0.237	-0.054
O4	-0.840	-0.982	0.002
H5	1.949	0.492	0.140
H6	1.529	-1.189	0.171
H7	-1.747	-0.647	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2168	1.3689	1.3651	2.0277	2.0536	1.8730
O2	1.2168		2.3029	2.2772	2.5387	3.1663	2.3009
N3	1.3689	2.3029		2.2463	1.0094	1.0096	3.0541
O4	1.3651	2.2772	2.2463		3.1572	2.3832	0.9672
H5	2.0277	2.5387	1.0094	3.1572		1.7335	3.8697
H6	2.0536	3.1663	1.0096	2.3832	1.7335		3.3242
H7	1.8730	2.3009	3.0541	0.9672	3.8697	3.3242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.173	C1	N3	H6	118.618
C1	O4	H7	105.580	O2	C1	N3	125.803
O2	C1	O4	123.674	N3	C1	O4	110.499
H5	N3	H6	118.325

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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