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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	-244.926220
Energy at 298.15K
HF Energy	-244.705528
Nuclear repulsion energy	123.300159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3842	78.99
2	A'	3831	3831	68.29
3	A'	3685	3685	61.52
4	A'	1872	1872	462.29
5	A'	1643	1643	138.49
6	A'	1462	1462	131.06
7	A'	1246	1246	203.04
8	A'	1090	1090	36.26
9	A'	970	970	38.17
10	A'	584	584	36.68
11	A'	489	489	6.60
12	A"	775	775	37.30
13	A"	600	600	66.41
14	A"	489	489	65.57
15	A"	221i	221i	269.34

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.067	1.346
N3	1.140	-0.605
O4	-1.091	-0.687
H5	2.017	-0.118
H6	1.113	-1.608
H7	-1.849	-0.087

	C1	O2	N3	O4	H5	H6	H7
C1		1.2174	1.3567	1.3631	2.0321	2.0634	1.8620
O2	1.2174		2.2939	2.2761	2.5467	3.1801	2.2867
N3	1.3567	2.2939		2.2329	1.0024	1.0030	3.0343
O4	1.3631	2.2761	2.2329		3.1594	2.3885	0.9671
H5	2.0321	2.5467	1.0024	3.1594		1.7418	3.8663
H6	2.0634	3.1801	1.0030	2.3885	1.7418		3.3299
H7	1.8620	2.2867	3.0343	0.9671	3.8663	3.3299

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

using model chemistry: B2PLYP=FULL/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.172	C1	N3	H6	121.235
C1	O4	H7	104.809	O2	C1	N3	125.949
O2	C1	O4	123.680	N3	C1	O4	110.371
H5	N3	H6	120.593

	hartrees
Energy at 0K	-244.926324
Energy at 298.15K	-244.931096
HF Energy	-244.705479
Nuclear repulsion energy	123.245598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3841	78.51
2	A	3806	3806	59.01
3	A	3667	3667	51.44
4	A	1872	1872	444.97
5	A	1648	1648	124.20
6	A	1460	1460	134.65
7	A	1249	1249	179.30
8	A	1100	1100	60.33
9	A	970	970	37.10
10	A	775	775	47.72
11	A	594	594	78.85
12	A	582	582	43.86
13	A	502	502	28.39
14	A	470	470	24.92
15	A	312	312	283.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.124	-0.002
O2	-0.476	1.259	0.006
N3	1.275	-0.226	-0.048
O4	-0.828	-0.989	0.002
H5	1.940	0.506	0.126
H6	1.540	-1.175	0.151
H7	-1.735	-0.653	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2167	1.3618	1.3629	2.0205	2.0503	1.8640
O2	1.2167		2.2975	2.2751	2.5341	3.1638	2.2887
N3	1.3618	2.2975		2.2374	1.0040	1.0046	3.0404
O4	1.3629	2.2751	2.2374		3.1477	2.3792	0.9672
H5	2.0205	2.5341	1.0040	3.1477		1.7278	3.8548
H6	2.0503	3.1638	1.0046	2.3792	1.7278		3.3188
H7	1.8640	2.2887	3.0404	0.9672	3.8548	3.3188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.492	C1	N3	H6	119.331
C1	O4	H7	104.984	O2	C1	N3	125.918
O2	C1	O4	123.660	N3	C1	O4	110.404
H5	N3	H6	118.677

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

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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