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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	-244.665895
Energy at 298.15K
HF Energy	-243.851820
Nuclear repulsion energy	124.045669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3627	87.16
2	A'	3851	3620	89.21
3	A'	3711	3488	78.10
4	A'	1895	1781	443.80
5	A'	1627	1529	141.21
6	A'	1465	1377	118.89
7	A'	1247	1172	195.96
8	A'	1088	1022	28.27
9	A'	980	921	37.17
10	A'	591	556	36.90
11	A'	492	463	5.79
12	A"	813	764	23.95
13	A"	616	579	61.26
14	A"	500	470	58.51
15	A"	231i	217i	228.02

Atom	x (Å)	y (Å)
C1	0.000	0.133
O2	-0.051	1.339
N3	1.124	-0.616
O4	-1.089	-0.672
H5	2.007	-0.147
H6	1.081	-1.615
H7	-1.837	-0.063

	C1	O2	N3	O4	H5	H6	H7
C1		1.2073	1.3509	1.3547	2.0268	2.0555	1.8471
O2	1.2073		2.2812	2.2638	2.5386	3.1638	2.2709
N3	1.3509	2.2812		2.2142	1.0000	1.0000	3.0119
O4	1.3547	2.2638	2.2142		3.1409	2.3664	0.9639
H5	2.0268	2.5386	1.0000	3.1409		1.7360	3.8449
H6	2.0555	3.1638	1.0000	2.3664	1.7360		3.3046
H7	1.8471	2.2709	3.0119	0.9639	3.8449	3.3046

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	118.347	C1	N3	H6	121.206
C1	O4	H7	104.356	O2	C1	N3	126.088
O2	C1	O4	124.064	N3	C1	O4	109.848
H5	N3	H6	120.447

	hartrees
Energy at 0K	-244.666035
Energy at 298.15K	-244.670864
HF Energy	-243.851795
Nuclear repulsion energy	123.986694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3619	93.05
2	A	3831	3600	72.03
3	A	3691	3469	64.50
4	A	1895	1781	424.22
5	A	1634	1536	123.57
6	A	1464	1376	124.32
7	A	1251	1175	171.67
8	A	1100	1034	52.37
9	A	982	923	35.61
10	A	811	763	31.94
11	A	606	570	78.80
12	A	590	555	40.61
13	A	509	478	24.49
14	A	477	448	19.74
15	A	321	301	254.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.125	-0.002
O2	-0.493	1.246	0.006
N3	1.270	-0.208	-0.052
O4	-0.803	-0.996	0.002
H5	1.923	0.528	0.136
H6	1.541	-1.149	0.163
H7	-1.712	-0.672	0.007

	C1	O2	N3	O4	H5	H6	H7
C1		1.2066	1.3572	1.3538	2.0129	2.0409	1.8479
O2	1.2066		2.2858	2.2629	2.5231	3.1455	2.2724
N3	1.3572	2.2858		2.2185	1.0020	1.0021	3.0179
O4	1.3538	2.2629	2.2185		3.1261	2.3548	0.9639
H5	2.0129	2.5231	1.0020	3.1261		1.7203	3.8295
H6	2.0409	3.1455	1.0021	2.3548	1.7203		3.2909
H7	1.8479	2.2724	3.0179	0.9639	3.8295	3.2909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.315	C1	N3	H6	119.005
C1	O4	H7	104.482	O2	C1	N3	126.038
O2	C1	O4	124.106	N3	C1	O4	109.836
H5	N3	H6	118.273

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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