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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	-244.624411
Energy at 298.15K
HF Energy	-243.915212
Nuclear repulsion energy	123.459664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3633	95.18
2	A'	3820	3621	82.68
3	A'	3673	3482	72.72
4	A'	1855	1758	551.47
5	A'	1638	1552	118.06
6	A'	1438	1363	153.93
7	A'	1246	1181	215.12
8	A'	1090	1033	40.16
9	A'	960	910	54.92
10	A'	593	562	31.56
11	A'	499	473	5.82
12	A"	756	716	15.87
13	A"	573	543	59.71
14	A"	429	407	90.10
15	A"	416i	394i	247.57

Atom	x (Å)	y (Å)
C1	0.000	0.133
O2	-0.078	1.342
N3	1.144	-0.594
O4	-1.084	-0.696
H5	2.018	-0.104
H6	1.120	-1.596
H7	-1.851	-0.107

	C1	O2	N3	O4	H5	H6	H7
C1		1.2123	1.3549	1.3646	2.0318	2.0599	1.8662
O2	1.2123		2.2891	2.2734	2.5461	3.1732	2.2901
N3	1.3549	2.2891		2.2301	1.0024	1.0026	3.0338
O4	1.3646	2.2734	2.2301		3.1583	2.3809	0.9670
H5	2.0318	2.5461	1.0024	3.1583		1.7419	3.8688
H6	2.0599	3.1732	1.0026	2.3809	1.7419		3.3233
H7	1.8662	2.2901	3.0338	0.9670	3.8688	3.3233

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

using model chemistry: MP2/TZVP

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	118.302	C1	N3	H6	121.072
C1	O4	H7	105.058	O2	C1	N3	126.089
O2	C1	O4	123.727	N3	C1	O4	110.184
H5	N3	H6	120.626

	hartrees
Energy at 0K	-244.625064
Energy at 298.15K	-244.629997
HF Energy	-243.914794
Nuclear repulsion energy	123.394383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3632	94.28
2	A	3777	3580	61.38
3	A	3644	3454	53.48
4	A	1855	1758	509.05
5	A	1644	1558	103.45
6	A	1436	1361	149.56
7	A	1256	1191	157.46
8	A	1109	1051	92.85
9	A	963	913	52.15
10	A	766	726	42.15
11	A	598	566	52.15
12	A	564	534	80.41
13	A	508	482	102.62
14	A	500	474	114.79
15	A	437	415	107.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	0.127	-0.000
O2	-0.466	1.260	0.007
N3	1.275	-0.235	-0.066
O4	-0.832	-0.982	0.004
H5	1.929	0.489	0.174
H6	1.512	-1.175	0.201
H7	-1.739	-0.647	-0.000

	C1	O2	N3	O4	H5	H6	H7
C1		1.2111	1.3645	1.3629	2.0090	2.0352	1.8673
O2	1.2111		2.2960	2.2718	2.5216	3.1433	2.2926
N3	1.3645	2.2960		2.2362	1.0052	1.0055	3.0423
O4	1.3629	2.2718	2.2362		3.1331	2.3601	0.9670
H5	2.0090	2.5216	1.0052	3.1331		1.7159	3.8437
H6	2.0352	3.1433	1.0055	2.3601	1.7159		3.2997
H7	1.8673	2.2926	3.0423	0.9670	3.8437	3.2997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.100	C1	N3	H6	117.546
C1	O4	H7	105.269	O2	C1	N3	126.008
O2	C1	O4	123.804	N3	C1	O4	110.144
H5	N3	H6	117.172

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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