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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	-244.526321
Energy at 298.15K
HF Energy	-243.842702
Nuclear repulsion energy	123.633903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3933	3664	100.35
2	A'	3893	3626	85.61
3	A'	3751	3495	77.65
4	A'	1895	1765	683.87
5	A'	1681	1566	143.31
6	A'	1486	1384	178.18
7	A'	1273	1186	206.48
8	A'	1119	1042	36.02
9	A'	997	929	38.11
10	A'	598	558	38.95
11	A'	500	465	6.68
12	A"	788	734	26.59
13	A"	594	553	67.17
14	A"	473	440	85.97
15	A"	306i	285i	269.23

Atom	x (Å)	y (Å)
C1	0.000	0.128
O2	-0.068	1.340
N3	1.141	-0.602
O4	-1.089	-0.682
H5	2.015	-0.117
H6	1.114	-1.602
H7	-1.857	-0.100

	C1	O2	N3	O4	H5	H6	H7
C1		1.2135	1.3541	1.3573	2.0302	2.0575	1.8711
O2	1.2135		2.2866	2.2649	2.5416	3.1699	2.2967
N3	1.3541	2.2866		2.2315	1.0002	1.0004	3.0395
O4	1.3573	2.2649	2.2315		3.1558	2.3879	0.9632
H5	2.0302	2.5416	1.0002	3.1558		1.7372	3.8726
H6	2.0575	3.1699	1.0004	2.3879	1.7372		3.3292
H7	1.8711	2.2967	3.0395	0.9632	3.8726	3.3292

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

using model chemistry: MP3=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	118.384	C1	N3	H6	121.084
C1	O4	H7	106.235	O2	C1	N3	125.802
O2	C1	O4	123.423	N3	C1	O4	110.776
H5	N3	H6	120.532

	hartrees
Energy at 0K	-244.526556
Energy at 298.15K	-244.531444
HF Energy	-243.842403
Nuclear repulsion energy	123.584948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3933	3664	99.99
2	A	3863	3599	71.31
3	A	3729	3474	62.48
4	A	1898	1768	646.02
5	A	1688	1573	125.80
6	A	1484	1383	177.57
7	A	1278	1191	173.42
8	A	1133	1055	67.16
9	A	998	930	37.35
10	A	792	738	42.24
11	A	602	561	53.95
12	A	581	541	76.71
13	A	508	473	29.10
14	A	469	437	32.20
15	A	389	363	291.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.122	-0.001
O2	-0.459	1.259	0.006
N3	1.272	-0.240	-0.053
O4	-0.840	-0.972	0.003
H5	1.940	0.482	0.139
H6	1.521	-1.186	0.163
H7	-1.745	-0.645	0.002

	C1	O2	N3	O4	H5	H6	H7
C1		1.2125	1.3604	1.3566	2.0155	2.0423	1.8715
O2	1.2125		2.2908	2.2640	2.5251	3.1508	2.2978
N3	1.3604	2.2908		2.2359	1.0021	1.0024	3.0450
O4	1.3566	2.2640	2.2359		3.1401	2.3758	0.9632
H5	2.0155	2.5251	1.0021	3.1401		1.7206	3.8561
H6	2.0423	3.1508	1.0024	2.3758	1.7206		3.3150
H7	1.8715	2.2978	3.0450	0.9632	3.8561	3.3150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.278	C1	N3	H6	118.835
C1	O4	H7	106.314	O2	C1	N3	125.734
O2	C1	O4	123.484	N3	C1	O4	110.755
H5	N3	H6	118.266

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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