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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	-242.853195
Energy at 298.15K	-242.858187
HF Energy	-242.458003
Nuclear repulsion energy	122.218952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3577	62.95
2	A'	3696	3479	34.00
3	A'	3671	3456	72.76
4	A'	1862	1753	432.42
5	A'	1729	1627	93.24
6	A'	1503	1415	126.39
7	A'	1259	1185	207.84
8	A'	1119	1053	81.23
9	A'	953	897	49.62
10	A'	595	560	39.59
11	A'	498	469	8.80
12	A"	795	748	137.04
13	A"	600	565	108.26
14	A"	498	469	215.49
15	A"	487	458	211.17

Atom	x (Å)	y (Å)
C1	0.000	0.141
O2	-0.202	1.350
N3	1.198	-0.497
O4	-1.022	-0.800
H5	2.043	0.044
H6	1.236	-1.501
H7	-1.877	-0.318

	C1	O2	N3	O4	H5	H6	H7
C1		1.2256	1.3572	1.3891	2.0457	2.0554	1.9324
O2	1.2256		2.3175	2.3010	2.5971	3.1930	2.3641
N3	1.3572	2.3175		2.2399	1.0042	1.0044	3.0800
O4	1.3891	2.3010	2.2399		3.1792	2.3642	0.9819
H5	2.0457	2.5971	1.0042	3.1792		1.7433	3.9371
H6	2.0554	3.1930	1.0044	2.3642	1.7433		3.3305
H7	1.9324	2.3641	3.0800	0.9819	3.9371	3.3305

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

using model chemistry: CISD/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	119.307	C1	N3	H6	120.255
C1	O4	H7	107.943	O2	C1	N3	127.529
O2	C1	O4	123.180	N3	C1	O4	109.291
H5	N3	H6	120.438

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.138	-0.000
O2	0.497	1.272	0.000
N3	-1.278	-0.218	-0.000
O4	0.818	-1.007	0.000
H5	-1.983	0.498	0.001
H6	-1.539	-1.188	0.001
H7	1.760	-0.727	-0.000

	C1	O2	N3	O4	H5	H6	H7
C1		1.2253	1.3572	1.3896	2.0458	2.0554	1.9329
O2	1.2253		2.3174	2.3012	2.5975	3.1929	2.3643
N3	1.3572	2.3174		2.2402	1.0042	1.0044	3.0802
O4	1.3896	2.3012	2.2402		3.1797	2.3643	0.9819
H5	2.0458	2.5975	1.0042	3.1797		1.7431	3.9377
H6	2.0554	3.1929	1.0044	2.3643	1.7431		3.3306
H7	1.9329	2.3643	3.0802	0.9819	3.9377	3.3306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.327	C1	N3	H6	120.262
C1	O4	H7	107.948	O2	C1	N3	127.549
O2	C1	O4	123.168	N3	C1	O4	109.283
H5	N3	H6	120.411

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

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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