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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	-244.475478
Energy at 298.15K
HF Energy	-243.816835
Nuclear repulsion energy	123.125933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3611	70.07
2	A'	3758	3579	76.95
3	A'	3660	3485	69.24
4	A'	1891	1800	498.77
5	A'	1658	1579	151.31
6	A'	1490	1419	124.26
7	A'	1276	1215	217.07
8	A'	1109	1056	30.65
9	A'	983	936	33.77
10	A'	589	561	39.60
11	A'	493	470	6.30
12	A"	779	742	43.79
13	A"	606	577	75.24
14	A"	495	471	67.96
15	A"	301i	286i	311.02

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.075	1.347
N3	1.144	-0.600
O4	-1.087	-0.693
H5	2.025	-0.111
H6	1.121	-1.607
H7	-1.857	-0.096

	C1	O2	N3	O4	H5	H6	H7
C1		1.2186	1.3571	1.3641	2.0394	2.0679	1.8710
O2	1.2186		2.2965	2.2774	2.5563	3.1868	2.2931
N3	1.3571	2.2965		2.2332	1.0075	1.0080	3.0433
O4	1.3641	2.2774	2.2332		3.1663	2.3898	0.9746
H5	2.0394	2.5563	1.0075	3.1663		1.7482	3.8824
H6	2.0679	3.1868	1.0080	2.3898	1.7482		3.3397
H7	1.8710	2.2931	3.0433	0.9746	3.8824	3.3397

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

using model chemistry: QCISD/6-31G*

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	118.449	C1	N3	H6	121.227
C1	O4	H7	105.043	O2	C1	N3	126.066
O2	C1	O4	123.629	N3	C1	O4	110.306
H5	N3	H6	120.324

	hartrees
Energy at 0K	-244.475812
Energy at 298.15K	-244.480693
HF Energy	-243.816644
Nuclear repulsion energy	123.039517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3578	79.21
2	A	3751	3572	51.55
3	A	3629	3456	49.63
4	A	1893	1802	464.77
5	A	1672	1592	123.30
6	A	1488	1417	130.75
7	A	1281	1220	176.90
8	A	1129	1075	69.59
9	A	983	936	32.03
10	A	780	743	67.01
11	A	597	569	87.53
12	A	586	558	61.32
13	A	509	485	24.68
14	A	472	449	20.88
15	A	404	385	322.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.124	-0.002
O2	-0.480	1.259	0.008
N3	1.279	-0.225	-0.062
O4	-0.825	-0.991	0.003
H5	1.935	0.511	0.160
H6	1.535	-1.168	0.196
H7	-1.741	-0.659	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2173	1.3664	1.3631	2.0198	2.0473	1.8724
O2	1.2173		2.3027	2.2760	2.5335	3.1604	2.2953
N3	1.3664	2.3027		2.2401	1.0101	1.0106	3.0523
O4	1.3631	2.2760	2.2401		3.1460	2.3747	0.9747
H5	2.0198	2.5335	1.0101	3.1460		1.7257	3.8612
H6	2.0473	3.1604	1.0106	2.3747	1.7257		3.3214
H7	1.8724	2.2953	3.0523	0.9747	3.8612	3.3214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.587	C1	N3	H6	118.153
C1	O4	H7	105.224	O2	C1	N3	125.969
O2	C1	O4	123.687	N3	C1	O4	110.314
H5	N3	H6	117.301

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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