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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	-244.858680
Energy at 298.15K
HF Energy	-243.924673
Nuclear repulsion energy	123.932057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3839	3674
2	A'	3807	3643
3	A'	3674	3515
4	A'	1860	1780
5	A'	1640	1569
6	A'	1458	1395
7	A'	1246	1192
8	A'	1085	1038
9	A'	968	926
10	A'	590	565
11	A'	488	467
12	A"	798	764
13	A"	595	570
14	A"	485	464
15	A"	240i	230i

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.068	1.336
N3	1.137	-0.601
O4	-1.087	-0.683
H5	2.011	-0.118
H6	1.106	-1.600
H7	-1.841	-0.084

	C1	O2	N3	O4	H5	H6	H7
C1		1.2081	1.3518	1.3570	2.0265	2.0531	1.8532
O2	1.2081		2.2813	2.2614	2.5372	3.1619	2.2714
N3	1.3518	2.2813		2.2252	0.9988	0.9992	3.0225
O4	1.3570	2.2614	2.2252		3.1490	2.3768	0.9631
H5	2.0265	2.5372	0.9988	3.1490		1.7364	3.8523
H6	2.0531	3.1619	0.9992	2.3768	1.7364		3.3140
H7	1.8532	2.2714	3.0225	0.9631	3.8523	3.3140

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

using model chemistry: QCISD(T)=FULL/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	118.342	C1	N3	H6	120.962
C1	O4	H7	104.746	O2	C1	N3	125.957
O2	C1	O4	123.572	N3	C1	O4	110.471
H5	N3	H6	120.696

	hartrees
Energy at 0K	-244.858844
Energy at 298.15K	-244.863665
HF Energy	-243.924572
Nuclear repulsion energy	123.876189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3838	3673
2	A	3774	3612
3	A	3649	3492
4	A	1862	1781
5	A	1645	1574
6	A	1456	1394
7	A	1250	1197
8	A	1098	1051
9	A	970	928
10	A	797	763
11	A	594	568
12	A	579	554
13	A	501	479
14	A	467	447
15	A	334	320

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	0.124	-0.002
O2	0.470	1.252	0.007
N3	-1.271	-0.228	-0.054
O4	0.827	-0.980	0.002
H5	-1.931	0.498	0.142
H6	-1.523	-1.172	0.169
H7	1.729	-0.640	0.009

	C1	O2	N3	O4	H5	H6	H7
C1		1.2072	1.3586	1.3559	2.0113	2.0372	1.8534
O2	1.2072		2.2863	2.2601	2.5201	3.1420	2.2720
N3	1.3586	2.2863		2.2298	1.0010	1.0014	3.0285
O4	1.3559	2.2601	2.2298		3.1326	2.3641	0.9632
H5	2.0113	2.5201	1.0010	3.1326		1.7193	3.8348
H6	2.0372	3.1420	1.0014	2.3641	1.7193		3.2987
H7	1.8534	2.2720	3.0285	0.9632	3.8348	3.2987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.123	C1	N3	H6	118.582
C1	O4	H7	104.835	O2	C1	N3	125.911
O2	C1	O4	123.610	N3	C1	O4	110.458
H5	N3	H6	118.336

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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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