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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	-244.817720
Energy at 298.15K
HF Energy	-243.926175
Nuclear repulsion energy	124.719801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3930	3665	98.07
2	A'	3860	3600	77.06
3	A'	3730	3478	70.11
4	A'	1921	1791	585.54
5	A'	1669	1556	145.72
6	A'	1495	1394	140.66
7	A'	1277	1191	208.00
8	A'	1110	1035	33.94
9	A'	1003	935	32.75
10	A'	610	569	39.43
11	A'	502	468	6.27
12	A"	829	773	29.15
13	A"	603	562	57.84
14	A"	499	466	62.26
15	A"	177i	165i	224.00

Atom	x (Å)	y (Å)
C1	0.000	0.128
O2	-0.057	1.325
N3	1.128	-0.607
O4	-1.087	-0.665
H5	2.002	-0.132
H6	1.090	-1.602
H7	-1.836	-0.069

	C1	O2	N3	O4	H5	H6	H7
C1		1.1983	1.3464	1.3456	2.0190	2.0450	1.8468
O2	1.1983		2.2668	2.2411	2.5225	3.1440	2.2608
N3	1.3464	2.2668		2.2152	0.9953	0.9955	3.0123
O4	1.3456	2.2411	2.2152		3.1346	2.3696	0.9574
H5	2.0190	2.5225	0.9953	3.1346		1.7303	3.8389
H6	2.0450	3.1440	0.9955	2.3696	1.7303		3.3031
H7	1.8468	2.2608	3.0123	0.9574	3.8389	3.3031

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

using model chemistry: MP3=FULL/cc-pVTZ

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	120.936
C1	O4	H7	105.385	O2	C1	N3	125.840
O2	C1	O4	123.411	N3	C1	O4	110.749
H5	N3	H6	120.716

	hartrees
Energy at 0K	-244.817769
Energy at 298.15K	-244.822550
HF Energy	-243.926179
Nuclear repulsion energy	124.681248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3930	3666	98.28
2	A	3843	3584	69.93
3	A	3717	3467	62.32
4	A	1923	1793	569.26
5	A	1672	1559	134.53
6	A	1493	1393	143.84
7	A	1279	1193	192.21
8	A	1118	1043	48.67
9	A	1004	936	32.25
10	A	828	772	34.11
11	A	612	571	45.41
12	A	593	553	64.56
13	A	511	476	27.38
14	A	486	453	29.54
15	A	249	232	244.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.122	-0.002
O2	-0.461	1.243	0.005
N3	1.263	-0.232	-0.040
O4	-0.830	-0.967	0.002
H5	1.934	0.490	0.105
H6	1.520	-1.180	0.126
H7	-1.727	-0.632	0.007

	C1	O2	N3	O4	H5	H6	H7
C1		1.1977	1.3502	1.3454	2.0108	2.0361	1.8481
O2	1.1977		2.2692	2.2406	2.5130	3.1325	2.2626
N3	1.3502	2.2692		2.2183	0.9965	0.9966	3.0167
O4	1.3454	2.2406	2.2183		3.1262	2.3631	0.9574
H5	2.0108	2.5130	0.9965	3.1262		1.7207	3.8305
H6	2.0361	3.1325	0.9966	2.3631	1.7207		3.2952
H7	1.8481	2.2626	3.0167	0.9574	3.8305	3.2952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.134	C1	N3	H6	119.600
C1	O4	H7	105.511	O2	C1	N3	125.798
O2	C1	O4	123.430	N3	C1	O4	110.761
H5	N3	H6	119.380

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

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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