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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	-242.848605
Energy at 298.15K	-242.853597
HF Energy	-242.458273
Nuclear repulsion energy	122.351812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3542	63.16
2	A'	3709	3452	36.79
3	A'	3678	3423	70.69
4	A'	1875	1745	442.60
5	A'	1733	1612	97.27
6	A'	1509	1404	128.44
7	A'	1262	1175	210.93
8	A'	1124	1046	80.37
9	A'	958	892	49.08
10	A'	598	557	40.02
11	A'	500	465	8.83
12	A"	798	743	137.17
13	A"	600	559	110.75
14	A"	499	464	208.69
15	A"	488	454	218.21

Atom	x (Å)	y (Å)
C1	0.000	0.141
O2	-0.199	1.348
N3	1.196	-0.498
O4	-1.022	-0.797
H5	2.042	0.042
H6	1.234	-1.502
H7	-1.877	-0.315

	C1	O2	N3	O4	H5	H6	H7
C1		1.2235	1.3563	1.3872	2.0447	2.0544	1.9315
O2	1.2235		2.3146	2.2974	2.5945	3.1899	2.3623
N3	1.3563	2.3146		2.2384	1.0038	1.0040	3.0786
O4	1.3872	2.2974	2.2384		3.1772	2.3635	0.9811
H5	2.0447	2.5945	1.0038	3.1772		1.7425	3.9355
H6	2.0544	3.1899	1.0040	2.3635	1.7425		3.3293
H7	1.9315	2.3623	3.0786	0.9811	3.9355	3.3293

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

using model chemistry: CID/3-21G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.321	C1	N3	H6	120.263
C1	O4	H7	108.061	O2	C1	N3	127.499
O2	C1	O4	123.156	N3	C1	O4	109.345
H5	N3	H6	120.416

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.138	-0.000
O2	0.493	1.271	0.000
N3	-1.277	-0.220	-0.000
O4	0.820	-1.004	0.000
H5	-1.982	0.494	0.001
H6	-1.536	-1.190	0.001
H7	1.760	-0.724	-0.000

	C1	O2	N3	O4	H5	H6	H7
C1		1.2233	1.3563	1.3877	2.0448	2.0543	1.9320
O2	1.2233		2.3145	2.2975	2.5949	3.1897	2.3626
N3	1.3563	2.3145		2.2387	1.0039	1.0040	3.0788
O4	1.3877	2.2975	2.2387		3.1777	2.3637	0.9811
H5	2.0448	2.5949	1.0039	3.1777		1.7423	3.9359
H6	2.0543	3.1897	1.0040	2.3637	1.7423		3.3294
H7	1.9320	2.3626	3.0788	0.9811	3.9359	3.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.338	C1	N3	H6	120.270
C1	O4	H7	108.064	O2	C1	N3	127.517
O2	C1	O4	123.144	N3	C1	O4	109.339
H5	N3	H6	120.392

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

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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