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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	-244.523112
Energy at 298.15K
HF Energy	-243.840800
Nuclear repulsion energy	122.997817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3626	95.03
2	A'	3843	3610	100.58
3	A'	3708	3483	78.68
4	A'	1848	1736	602.97
5	A'	1657	1556	123.24
6	A'	1447	1359	186.57
7	A'	1237	1162	188.33
8	A'	1096	1029	40.02
9	A'	966	908	53.94
10	A'	581	545	33.30
11	A'	491	461	6.46
12	A"	763	716	16.87
13	A"	593	557	68.40
14	A"	462	434	84.77
15	A"	310i	291i	263.35

Atom	x (Å)	y (Å)
C1	0.000	0.130
O2	-0.081	1.351
N3	1.147	-0.593
O4	-1.084	-0.702
H5	2.021	-0.100
H6	1.129	-1.596
H7	-1.859	-0.121

	C1	O2	N3	O4	H5	H6	H7
C1		1.2233	1.3563	1.3671	2.0340	2.0625	1.8761
O2	1.2233		2.2994	2.2852	2.5540	3.1855	2.3079
N3	1.3563	2.2994		2.2345	1.0029	1.0032	3.0436
O4	1.3671	2.2852	2.2345		3.1631	2.3869	0.9691
H5	2.0340	2.5540	1.0029	3.1631		1.7416	3.8802
H6	2.0625	3.1855	1.0032	2.3869	1.7416		3.3327
H7	1.8761	2.3079	3.0436	0.9691	3.8802	3.3327

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

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

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	118.348	C1	N3	H6	121.164
C1	O4	H7	105.574	O2	C1	N3	126.016
O2	C1	O4	123.719	N3	C1	O4	110.265
H5	N3	H6	120.487

	hartrees
Energy at 0K	-244.523356
Energy at 298.15K	-244.528200
HF Energy	-243.840477
Nuclear repulsion energy	122.944560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3609	104.58
2	A	3832	3599	76.27
3	A	3687	3463	63.64
4	A	1849	1736	567.96
5	A	1664	1563	109.96
6	A	1445	1357	183.17
7	A	1242	1167	152.90
8	A	1109	1042	75.14
9	A	967	908	53.44
10	A	767	720	30.07
11	A	588	552	76.60
12	A	577	542	49.46
13	A	500	469	26.53
14	A	460	432	32.07
15	A	394	370	287.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	0.124	0.000
O2	-0.475	1.266	0.006
N3	1.276	-0.230	-0.054
O4	-0.829	-0.990	0.003
H5	1.941	0.498	0.141
H6	1.533	-1.177	0.162
H7	-1.742	-0.664	0.002

	C1	O2	N3	O4	H5	H6	H7
C1		1.2223	1.3624	1.3667	2.0192	2.0467	1.8769
O2	1.2223		2.3035	2.2842	2.5382	3.1661	2.3090
N3	1.3624	2.3035		2.2391	1.0048	1.0051	3.0494
O4	1.3667	2.2842	2.2391		3.1477	2.3746	0.9692
H5	2.0192	2.5382	1.0048	3.1477		1.7246	3.8642
H6	2.0467	3.1661	1.0051	2.3746	1.7246		3.3183
H7	1.8769	2.3090	3.0494	0.9692	3.8642	3.3183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.260	C1	N3	H6	118.877
C1	O4	H7	105.675	O2	C1	N3	125.963
O2	C1	O4	123.744	N3	C1	O4	110.260
H5	N3	H6	118.201

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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