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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	-244.462774
Energy at 298.15K
HF Energy	-243.818002
Nuclear repulsion energy	123.550358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3827	3592	78.35
2	A'	3812	3578	85.39
3	A'	3697	3470	75.88
4	A'	1934	1815	555.62
5	A'	1670	1568	174.39
6	A'	1507	1415	125.39
7	A'	1290	1211	225.42
8	A'	1122	1053	28.72
9	A'	1001	939	31.91
10	A'	600	563	41.95
11	A'	498	468	6.72
12	A"	792	744	45.20
13	A"	609	571	77.46
14	A"	501	470	69.44
15	A"	280i	262i	314.84

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.072	1.340
N3	1.141	-0.600
O4	-1.087	-0.686
H5	2.020	-0.113
H6	1.115	-1.605
H7	-1.854	-0.090

	C1	O2	N3	O4	H5	H6	H7
C1		1.2124	1.3543	1.3588	2.0350	2.0628	1.8670
O2	1.2124		2.2880	2.2661	2.5475	3.1758	2.2852
N3	1.3543	2.2880		2.2291	1.0053	1.0057	3.0378
O4	1.3588	2.2661	2.2291		3.1594	2.3862	0.9715
H5	2.0350	2.5475	1.0053	3.1594		1.7452	3.8744
H6	2.0628	3.1758	1.0057	2.3862	1.7452		3.3335
H7	1.8670	2.2852	3.0378	0.9715	3.8744	3.3335

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

using model chemistry: MP3/6-31G*

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	118.425	C1	N3	H6	121.163
C1	O4	H7	105.274	O2	C1	N3	126.009
O2	C1	O4	123.505	N3	C1	O4	110.486
H5	N3	H6	120.412

	hartrees
Energy at 0K	-244.463021
Energy at 298.15K	-244.467907
HF Energy	-243.817896
Nuclear repulsion energy	123.481120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3577	87.62
2	A	3793	3560	60.77
3	A	3671	3446	58.58
4	A	1937	1818	523.08
5	A	1682	1579	145.20
6	A	1506	1414	135.36
7	A	1295	1216	191.47
8	A	1139	1069	60.76
9	A	1002	940	30.81
10	A	794	745	64.53
11	A	605	568	72.99
12	A	593	556	76.50
13	A	515	483	28.85
14	A	478	449	19.49
15	A	379	356	331.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.123	-0.002
O2	-0.473	1.255	0.007
N3	1.275	-0.229	-0.057
O4	-0.829	-0.982	0.002
H5	1.936	0.503	0.148
H6	1.530	-1.174	0.182
H7	-1.741	-0.648	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2113	1.3622	1.3579	2.0180	2.0452	1.8681
O2	1.2113		2.2931	2.2648	2.5275	3.1530	2.2871
N3	1.3622	2.2931		2.2350	1.0075	1.0079	3.0456
O4	1.3579	2.2648	2.2350		3.1419	2.3737	0.9715
H5	2.0180	2.5275	1.0075	3.1419		1.7257	3.8562
H6	2.0452	3.1530	1.0079	2.3737	1.7257		3.3182
H7	1.8681	2.2871	3.0456	0.9715	3.8562	3.3182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.962	C1	N3	H6	118.533
C1	O4	H7	105.433	O2	C1	N3	125.915
O2	C1	O4	123.553	N3	C1	O4	110.505
H5	N3	H6	117.794

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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