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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-244.101255
Energy at 298.15K	-244.106277
HF Energy	-243.706250
Nuclear repulsion energy	122.049714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3619	71.03
2	A'	3813	3566	71.43
3	A'	3732	3490	78.02
4	A'	1836	1717	572.94
5	A'	1735	1623	88.94
6	A'	1517	1419	174.55
7	A'	1271	1188	193.48
8	A'	1148	1074	60.50
9	A'	972	909	53.48
10	A'	592	553	41.07
11	A'	501	469	9.86
12	A"	766	717	147.32
13	A"	602	563	170.37
14	A"	525	491	336.76
15	A"	510	477	88.98

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.191	1.353
N3	1.199	-0.501
O4	-1.033	-0.790
H5	2.039	0.046
H6	1.249	-1.501
H7	-1.889	-0.335

	C1	O2	N3	O4	H5	H6	H7
C1		1.2369	1.3557	1.3844	2.0404	2.0560	1.9461
O2	1.2369		2.3176	2.3030	2.5847	3.1977	2.3947
N3	1.3557	2.3176		2.2512	1.0017	1.0019	3.0932
O4	1.3844	2.3030	2.2512		3.1835	2.3908	0.9698
H5	2.0404	2.5847	1.0017	3.1835		1.7372	3.9465
H6	2.0560	3.1977	1.0019	2.3908	1.7372		3.3485
H7	1.9461	2.3947	3.0932	0.9698	3.9465	3.3485

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

using model chemistry: CID/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	119.117	C1	N3	H6	120.653
C1	O4	H7	110.275	O2	C1	N3	126.681
O2	C1	O4	122.842	N3	C1	O4	110.477
H5	N3	H6	120.230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3618	70.91
2	A	3813	3566	71.19
3	A	3732	3490	78.22
4	A	1837	1718	573.62
5	A	1735	1623	88.36
6	A	1516	1418	174.11
7	A	1270	1188	193.35
8	A	1148	1074	59.83
9	A	971	908	54.77
10	A	766	717	147.68
11	A	602	563	172.01
12	A	591	553	40.90
13	A	527	493	335.44
14	A	510	477	88.00
15	A	501	469	9.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	0.129	0.000
O2	0.451	1.290	0.000
N3	-1.274	-0.257	-0.000
O4	0.859	-0.977	-0.000
H5	-1.991	0.442	-0.000
H6	-1.518	-1.229	0.001
H7	1.788	-0.697	0.000

	C1	O2	N3	O4	H5	H6	H7
C1		1.2368	1.3554	1.3852	2.0405	2.0560	1.9465
O2	1.2368		2.3177	2.3036	2.5857	3.1979	2.3949
N3	1.3554	2.3177		2.2510	1.0017	1.0020	3.0929
O4	1.3852	2.3036	2.2510		3.1838	2.3906	0.9697
H5	2.0405	2.5857	1.0017	3.1838		1.7367	3.9467
H6	2.0560	3.1979	1.0020	2.3906	1.7367		3.3483
H7	1.9465	2.3949	3.0929	0.9697	3.9467	3.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.154	C1	N3	H6	120.686
C1	O4	H7	110.243	O2	C1	N3	126.727
O2	C1	O4	122.836	N3	C1	O4	110.438
H5	N3	H6	120.160

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

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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