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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	-244.815362
Energy at 298.15K
HF Energy	-243.924710
Nuclear repulsion energy	124.036336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3644	100.39
2	A'	3829	3636	80.11
3	A'	3688	3502	71.10
4	A'	1872	1777	498.95
5	A'	1638	1555	125.94
6	A'	1455	1382	141.15
7	A'	1237	1174	192.46
8	A'	1085	1030	34.84
9	A'	971	922	46.24
10	A'	591	561	34.37
11	A'	492	467	6.08
12	A"	802	761	19.92
13	A"	602	572	57.35
14	A"	489	464	60.23
15	A"	194i	184i	217.88

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.073	1.336
N3	1.137	-0.596
O4	-1.081	-0.688
H5	2.009	-0.111
H6	1.108	-1.594
H7	-1.838	-0.090

	C1	O2	N3	O4	H5	H6	H7
C1		1.2080	1.3490	1.3563	2.0234	2.0501	1.8510
O2	1.2080		2.2798	2.2617	2.5355	3.1596	2.2694
N3	1.3490	2.2798		2.2199	0.9982	0.9984	3.0169
O4	1.3563	2.2617	2.2199		3.1437	2.3697	0.9640
H5	2.0234	2.5355	0.9982	3.1437		1.7352	3.8467
H6	2.0501	3.1596	0.9984	2.3697	1.7352		3.3076
H7	1.8510	2.2694	3.0169	0.9640	3.8467	3.3076

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

using model chemistry: MP2=FULL/cc-pVTZ

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	118.323	C1	N3	H6	120.973
C1	O4	H7	104.557	O2	C1	N3	126.058
O2	C1	O4	123.663	N3	C1	O4	110.280
H5	N3	H6	120.703

	hartrees
Energy at 0K	-244.815432
Energy at 298.15K	-244.820192
HF Energy	-243.924692
Nuclear repulsion energy	124.001915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3838	3644	98.83
2	A	3810	3618	73.58
3	A	3674	3489	62.17
4	A	1873	1778	482.37
5	A	1641	1558	115.78
6	A	1454	1380	143.41
7	A	1240	1177	173.34
8	A	1094	1039	53.91
9	A	973	923	45.49
10	A	800	760	25.03
11	A	597	567	59.12
12	A	588	558	46.24
13	A	501	476	24.89
14	A	476	452	28.58
15	A	271	257	241.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.124	-0.002
O2	-0.477	1.250	0.005
N3	1.267	-0.222	-0.044
O4	-0.819	-0.985	0.002
H5	1.933	0.507	0.114
H6	1.531	-1.169	0.136
H7	-1.723	-0.649	0.007

	C1	O2	N3	O4	H5	H6	H7
C1		1.2074	1.3532	1.3559	2.0133	2.0395	1.8518
O2	1.2074		2.2828	2.2611	2.5244	3.1464	2.2708
N3	1.3532	2.2828		2.2226	0.9995	0.9997	3.0209
O4	1.3559	2.2611	2.2226		3.1330	2.3612	0.9639
H5	2.0133	2.5244	0.9995	3.1330		1.7238	3.8357
H6	2.0395	3.1464	0.9997	2.3612	1.7238		3.2974
H7	1.8518	2.2708	3.0209	0.9639	3.8357	3.2974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.888	C1	N3	H6	119.425
C1	O4	H7	104.657	O2	C1	N3	126.034
O2	C1	O4	123.694	N3	C1	O4	110.256
H5	N3	H6	119.143

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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