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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	-244.624109
Energy at 298.15K
HF Energy	-243.917029
Nuclear repulsion energy	124.155669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3923	3668	90.41
2	A'	3852	3602	76.49
3	A'	3715	3474	70.51
4	A'	1904	1781	641.12
5	A'	1663	1555	137.31
6	A'	1479	1383	147.15
7	A'	1284	1201	234.37
8	A'	1114	1042	36.84
9	A'	992	928	39.26
10	A'	611	572	37.27
11	A'	507	475	5.92
12	A"	781	731	24.45
13	A"	574	536	58.77
14	A"	441	413	91.67
15	A"	416i	389i	253.12

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.060	1.331
N3	1.134	-0.606
O4	-1.090	-0.672
H5	2.011	-0.126
H6	1.099	-1.605
H7	-1.848	-0.082

	C1	O2	N3	O4	H5	H6	H7
C1		1.2022	1.3522	1.3537	2.0275	2.0546	1.8602
O2	1.2022		2.2757	2.2526	2.5327	3.1571	2.2789
N3	1.3522	2.2757		2.2250	0.9997	0.9999	3.0278
O4	1.3537	2.2526	2.2250		3.1488	2.3798	0.9608
H5	2.0275	2.5327	0.9997	3.1488		1.7375	3.8594
H6	2.0546	3.1571	0.9999	2.3798	1.7375		3.3177
H7	1.8602	2.2789	3.0278	0.9608	3.8594	3.3177

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

using model chemistry: MP3/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	118.322	C1	N3	H6	121.006
C1	O4	H7	105.718	O2	C1	N3	125.868
O2	C1	O4	123.504	N3	C1	O4	110.628
H5	N3	H6	120.672

	hartrees
Energy at 0K	-244.624764
Energy at 298.15K	-244.629746
HF Energy	-243.916618
Nuclear repulsion energy	124.071611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3922	3667	90.42
2	A	3807	3560	54.76
3	A	3684	3445	51.05
4	A	1910	1787	592.59
5	A	1669	1561	116.65
6	A	1476	1380	145.42
7	A	1293	1210	178.76
8	A	1135	1061	84.78
9	A	993	929	37.08
10	A	791	740	54.73
11	A	616	576	53.14
12	A	564	527	82.78
13	A	516	483	78.47
14	A	503	470	137.72
15	A	444	416	116.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	0.124	-0.002
O2	-0.451	1.252	0.008
N3	1.271	-0.245	-0.066
O4	-0.842	-0.964	0.004
H5	1.928	0.474	0.174
H6	1.500	-1.183	0.202
H7	-1.742	-0.629	-0.001

	C1	O2	N3	O4	H5	H6	H7
C1		1.2006	1.3625	1.3524	2.0054	2.0304	1.8622
O2	1.2006		2.2828	2.2506	2.5085	3.1271	2.2818
N3	1.3625	2.2828		2.2326	1.0025	1.0028	3.0380
O4	1.3524	2.2506	2.2326		3.1249	2.3605	0.9608
H5	2.0054	2.5085	1.0025	3.1249		1.7114	3.8359
H6	2.0304	3.1271	1.0028	2.3605	1.7114		3.2958
H7	1.8622	2.2818	3.0380	0.9608	3.8359	3.2958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.124	C1	N3	H6	117.465
C1	O4	H7	105.983	O2	C1	N3	125.779
O2	C1	O4	123.546	N3	C1	O4	110.638
H5	N3	H6	117.173

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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