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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	-245.103049
Energy at 298.15K
HF Energy	-244.806658
Nuclear repulsion energy	123.711823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3649	95.91
2	A'	3782	3628	73.01
3	A'	3646	3498	60.20
4	A'	1817	1743	555.50
5	A'	1628	1562	103.56
6	A'	1429	1371	142.32
7	A'	1233	1183	197.14
8	A'	1080	1036	46.29
9	A'	955	916	49.01
10	A'	587	563	31.72
11	A'	491	471	6.42
12	A"	788	756	20.96
13	A"	593	569	56.96
14	A"	485	465	64.51
15	A"	129i	123i	207.46

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.073	1.338
N3	1.142	-0.596
O4	-1.086	-0.688
H5	2.015	-0.108
H6	1.120	-1.596
H7	-1.853	-0.103

	C1	O2	N3	O4	H5	H6	H7
C1		1.2104	1.3525	1.3596	2.0285	2.0570	1.8678
O2	1.2104		2.2831	2.2652	2.5388	3.1668	2.2904
N3	1.3525	2.2831		2.2300	1.0002	1.0007	3.0352
O4	1.3596	2.2652	2.2300		3.1549	2.3856	0.9646
H5	2.0285	2.5388	1.0002	3.1549		1.7369	3.8679
H6	2.0570	3.1668	1.0007	2.3856	1.7369		3.3269
H7	1.8678	2.2904	3.0352	0.9646	3.8679	3.3269

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

using model chemistry: B2PLYP=FULL/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	118.359	C1	N3	H6	121.162
C1	O4	H7	105.693	O2	C1	N3	125.867
O2	C1	O4	123.520	N3	C1	O4	110.613
H5	N3	H6	120.479

	hartrees
Energy at 0K	-245.103062
Energy at 298.15K	-245.107715
HF Energy	-244.806633
Nuclear repulsion energy	123.694424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3650	95.54
2	A	3771	3618	69.58
3	A	3638	3491	55.61
4	A	1817	1743	546.12
5	A	1630	1564	99.46
6	A	1429	1371	142.95
7	A	1235	1185	184.66
8	A	1086	1041	59.05
9	A	957	918	47.76
10	A	787	755	24.05
11	A	592	568	58.61
12	A	584	561	41.85
13	A	498	478	24.14
14	A	477	458	36.00
15	A	205	197	216.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.124	-0.001
O2	-0.456	1.259	0.004
N3	1.267	-0.240	-0.032
O4	-0.841	-0.973	0.002
H5	1.952	0.480	0.086
H6	1.527	-1.198	0.098
H7	-1.745	-0.636	0.003

	C1	O2	N3	O4	H5	H6	H7
C1		1.2101	1.3550	1.3591	2.0232	2.0515	1.8684
O2	1.2101		2.2847	2.2648	2.5326	3.1599	2.2917
N3	1.3550	2.2847		2.2315	1.0009	1.0014	3.0377
O4	1.3591	2.2648	2.2315		3.1489	2.3809	0.9646
H5	2.0232	2.5326	1.0009	3.1489		1.7310	3.8622
H6	2.0515	3.1599	1.0014	2.3809	1.7310		3.3216
H7	1.8684	2.2917	3.0377	0.9646	3.8622	3.3216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.567	C1	N3	H6	120.309
C1	O4	H7	105.788	O2	C1	N3	125.827
O2	C1	O4	123.551	N3	C1	O4	110.613
H5	N3	H6	119.652

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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