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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-244.925745
Energy at 298.15K
HF Energy	-244.925745
Nuclear repulsion energy	122.253069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3658	64.63
2	A'	3674	3651	65.52
3	A'	3536	3514	45.08
4	A'	1767	1757	498.49
5	A'	1553	1544	110.40
6	A'	1375	1366	116.93
7	A'	1190	1183	184.88
8	A'	1034	1028	29.45
9	A'	914	909	54.51
10	A'	555	552	28.64
11	A'	466	464	7.12
12	A"	742	738	13.05
13	A"	581	577	56.79
14	A"	474	471	57.59
15	A"	37i	36i	192.30

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.077	1.355
N3	1.154	-0.598
O4	-1.097	-0.703
H5	2.036	-0.100
H6	1.139	-1.613
H7	-1.864	-0.098

	C1	O2	N3	O4	H5	H6	H7
C1		1.2270	1.3646	1.3777	2.0491	2.0820	1.8784
O2	1.2270		2.3085	2.2973	2.5652	3.2069	2.3039
N3	1.3646	2.3085		2.2530	1.0134	1.0145	3.0593
O4	1.3777	2.2973	2.2530		3.1905	2.4133	0.9775
H5	2.0491	2.5652	1.0134	3.1905		1.7590	3.9005
H6	2.0820	3.2069	1.0145	2.4133	1.7590		3.3633
H7	1.8784	2.3039	3.0593	0.9775	3.9005	3.3633

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

	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	118.266	C1	N3	H6	121.421
C1	O4	H7	104.504	O2	C1	N3	125.853
O2	C1	O4	123.664	N3	C1	O4	110.483
H5	N3	H6	120.313

Number	Element	Mulliken
1	C	0.846
2	O	-0.472
3	N	0.054
4	O	-0.398
5	H	-0.084
6	H	-0.078
7	H	0.132

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

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