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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	-244.471244
Energy at 298.15K
HF Energy	-243.816466
Nuclear repulsion energy	123.057862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3591	83.64
2	A'	3748	3531	88.52
3	A'	3672	3460	80.75
4	A'	1899	1789	469.20
5	A'	1656	1560	149.43
6	A'	1477	1392	134.23
7	A'	1259	1186	210.26
8	A'	1104	1040	32.53
9	A'	975	918	43.20
10	A'	585	551	37.11
11	A'	492	464	6.57
12	A"	777	733	35.23
13	A"	613	578	78.36
14	A"	496	468	68.07
15	A"	272i	256i	309.76

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.083	1.349
N3	1.146	-0.593
O4	-1.082	-0.704
H5	2.025	-0.101
H6	1.127	-1.600
H7	-1.854	-0.107

	C1	O2	N3	O4	H5	H6	H7
C1		1.2202	1.3558	1.3668	2.0379	2.0659	1.8697
O2	1.2202		2.2982	2.2828	2.5583	3.1874	2.2931
N3	1.3558	2.2982		2.2306	1.0068	1.0071	3.0394
O4	1.3668	2.2828	2.2306		3.1642	2.3836	0.9759
H5	2.0379	2.5583	1.0068	3.1642		1.7469	3.8789
H6	2.0659	3.1874	1.0071	2.3836	1.7469		3.3339
H7	1.8697	2.2931	3.0394	0.9759	3.8789	3.3339

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

using model chemistry: MP2=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	118.464	C1	N3	H6	121.214
C1	O4	H7	104.662	O2	C1	N3	126.206
O2	C1	O4	123.769	N3	C1	O4	110.025
H5	N3	H6	120.322

	hartrees
Energy at 0K	-244.471467
Energy at 298.15K	-244.476318
HF Energy	-243.816362
Nuclear repulsion energy	122.999651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3562	68.42
2	A	3747	3530	89.71
3	A	3648	3437	63.29
4	A	1898	1788	441.86
5	A	1667	1571	127.90
6	A	1476	1391	140.18
7	A	1264	1191	176.03
8	A	1119	1054	66.40
9	A	976	920	41.77
10	A	778	733	51.53
11	A	603	568	101.40
12	A	585	551	41.78
13	A	509	480	27.98
14	A	474	447	19.99
15	A	374	353	326.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.125	-0.001
O2	-0.490	1.259	0.007
N3	1.278	-0.216	-0.056
O4	-0.815	-1.000	0.002
H5	1.936	0.521	0.145
H6	1.544	-1.162	0.176
H7	-1.734	-0.670	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2193	1.3629	1.3658	2.0212	2.0487	1.8706
O2	1.2193		2.3030	2.2817	2.5392	3.1658	2.2949
N3	1.3629	2.3030		2.2356	1.0088	1.0092	3.0461
O4	1.3658	2.2817	2.2356		3.1469	2.3709	0.9760
H5	2.0212	2.5392	1.0088	3.1469		1.7282	3.8607
H6	2.0487	3.1658	1.0092	2.3709	1.7282		3.3186
H7	1.8706	2.2949	3.0461	0.9760	3.8607	3.3186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.102	C1	N3	H6	118.708
C1	O4	H7	104.804	O2	C1	N3	126.123
O2	C1	O4	123.822	N3	C1	O4	110.026
H5	N3	H6	117.828

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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