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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	-244.778400
Energy at 298.15K
HF Energy	-243.929717
Nuclear repulsion energy	124.167682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3706	99.73
2	A'	3820	3656	77.75
3	A'	3682	3523	68.30
4	A'	1876	1795	619.58
5	A'	1649	1578	132.95
6	A'	1470	1407	144.82
7	A'	1266	1211	205.34
8	A'	1102	1055	39.19
9	A'	989	946	35.69
10	A'	603	577	36.58
11	A'	499	477	6.14
12	A"	811	776	24.53
13	A"	595	569	56.97
14	A"	491	470	65.78
15	A"	225i	216i	219.05

Atom	x (Å)	y (Å)
C1	0.000	0.129
O2	-0.053	1.333
N3	1.130	-0.612
O4	-1.092	-0.666
H5	2.010	-0.137
H6	1.090	-1.611
H7	-1.848	-0.071

	C1	O2	N3	O4	H5	H6	H7
C1		1.2046	1.3516	1.3512	2.0271	2.0529	1.8584
O2	1.2046		2.2764	2.2528	2.5326	3.1574	2.2783
N3	1.3516	2.2764		2.2232	0.9994	0.9995	3.0265
O4	1.3512	2.2528	2.2232		3.1466	2.3775	0.9615
H5	2.0271	2.5326	0.9994	3.1466		1.7373	3.8576
H6	2.0529	3.1574	0.9995	2.3775	1.7373		3.3162
H7	1.8584	2.2783	3.0265	0.9615	3.8576	3.3162

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

using model chemistry: CCD/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	118.362	C1	N3	H6	120.925
C1	O4	H7	105.704	O2	C1	N3	125.784
O2	C1	O4	123.535	N3	C1	O4	110.681
H5	N3	H6	120.713

	hartrees
Energy at 0K	-244.778511
Energy at 298.15K	-244.783334
HF Energy	-243.929628
Nuclear repulsion energy	124.111215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3705	99.57
2	A	3795	3632	68.66
3	A	3665	3507	57.51
4	A	1879	1798	595.42
5	A	1657	1586	116.88
6	A	1469	1406	149.11
7	A	1270	1215	181.90
8	A	1115	1067	62.66
9	A	989	947	34.43
10	A	810	776	32.07
11	A	606	579	45.17
12	A	583	558	67.96
13	A	508	486	23.61
14	A	476	456	30.98
15	A	305	292	238.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.123	-0.002
O2	-0.461	1.251	0.006
N3	1.268	-0.235	-0.048
O4	-0.834	-0.970	0.002
H5	1.938	0.488	0.126
H6	1.520	-1.184	0.148
H7	-1.737	-0.639	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2038	1.3571	1.3508	2.0157	2.0410	1.8597
O2	1.2038		2.2803	2.2518	2.5200	3.1421	2.2799
N3	1.3571	2.2803		2.2274	1.0011	1.0012	3.0322
O4	1.3508	2.2518	2.2274		3.1346	2.3686	0.9616
H5	2.0157	2.5200	1.0011	3.1346		1.7236	3.8455
H6	2.0410	3.1421	1.0012	2.3686	1.7236		3.3055
H7	1.8597	2.2799	3.0322	0.9616	3.8455	3.3055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.662	C1	N3	H6	119.096
C1	O4	H7	105.842	O2	C1	N3	125.750
O2	C1	O4	123.547	N3	C1	O4	110.687
H5	N3	H6	118.814

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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