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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	-244.706022
Energy at 298.15K
HF Energy	-243.916380
Nuclear repulsion energy	123.871598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3667	85.04
2	A'	3819	3618	73.10
3	A'	3681	3487	66.83
4	A'	1873	1775	598.63
5	A'	1653	1567	123.71
6	A'	1466	1389	147.23
7	A'	1271	1204	223.25
8	A'	1105	1047	39.25
9	A'	979	928	40.91
10	A'	604	572	35.55
11	A'	504	478	5.74
12	A"	774	733	24.04
13	A"	572	542	58.35
14	A"	438	415	89.77
15	A"	404i	383i	251.81

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.065	1.336
N3	1.137	-0.603
O4	-1.089	-0.679
H5	2.015	-0.121
H6	1.106	-1.604
H7	-1.851	-0.088

	C1	O2	N3	O4	H5	H6	H7
C1		1.2065	1.3535	1.3572	2.0303	2.0577	1.8636
O2	1.2065		2.2811	2.2600	2.5386	3.1645	2.2841
N3	1.3535	2.2811		2.2275	1.0014	1.0017	3.0318
O4	1.3572	2.2600	2.2275		3.1535	2.3821	0.9638
H5	2.0303	2.5386	1.0014	3.1535		1.7399	3.8655
H6	2.0577	3.1645	1.0017	2.3821	1.7399		3.3226
H7	1.8636	2.2841	3.0318	0.9638	3.8655	3.3226

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

using model chemistry: CCSD=FULL/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	118.355	C1	N3	H6	121.058
C1	O4	H7	105.569	O2	C1	N3	125.917
O2	C1	O4	123.562	N3	C1	O4	110.521
H5	N3	H6	120.587

	hartrees
Energy at 0K	-244.706661
Energy at 298.15K	-244.711615
HF Energy	-243.915944
Nuclear repulsion energy	123.783607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3667	85.12
2	A	3773	3575	51.55
3	A	3649	3457	47.06
4	A	1878	1779	551.82
5	A	1660	1573	105.47
6	A	1463	1386	142.77
7	A	1280	1213	167.15
8	A	1126	1067	88.67
9	A	980	928	38.48
10	A	783	742	54.02
11	A	608	576	52.12
12	A	560	531	82.00
13	A	512	485	63.78
14	A	497	471	149.49
15	A	439	416	114.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.125	-0.002
O2	-0.457	1.255	0.008
N3	1.273	-0.241	-0.067
O4	-0.839	-0.970	0.004
H5	1.929	0.480	0.176
H6	1.506	-1.180	0.205
H7	-1.743	-0.636	-0.001

	C1	O2	N3	O4	H5	H6	H7
C1		1.2049	1.3641	1.3559	2.0078	2.0332	1.8655
O2	1.2049		2.2884	2.2581	2.5141	3.1339	2.2870
N3	1.3641	2.2884		2.2349	1.0043	1.0047	3.0420
O4	1.3559	2.2581	2.2349		3.1289	2.3624	0.9638
H5	2.0078	2.5141	1.0043	3.1289		1.7129	3.8412
H6	2.0332	3.1339	1.0047	2.3624	1.7129		3.3001
H7	1.8655	2.2870	3.0420	0.9638	3.8412	3.3001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.089	C1	N3	H6	117.456
C1	O4	H7	105.821	O2	C1	N3	125.838
O2	C1	O4	123.617	N3	C1	O4	110.507
H5	N3	H6	116.993

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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