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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	-245.009645
Energy at 298.15K
HF Energy	-244.760776
Nuclear repulsion energy	123.581560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3815	65.38
2	A'	3808	3808	52.93
3	A'	3672	3672	52.20
4	A'	1860	1860	514.68
5	A'	1670	1670	117.97
6	A'	1454	1454	128.20
7	A'	1262	1262	231.06
8	A'	1098	1098	48.51
9	A'	963	963	41.94
10	A'	591	591	36.18
11	A'	493	493	6.51
12	A"	790	790	34.44
13	A"	609	609	73.11
14	A"	492	492	76.37
15	A"	236i	236i	276.41

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.075	1.340
N3	1.143	-0.597
O4	-1.085	-0.689
H5	2.019	-0.113
H6	1.121	-1.599
H7	-1.855	-0.109

	C1	O2	N3	O4	H5	H6	H7
C1		1.2101	1.3559	1.3611	2.0340	2.0630	1.8702
O2	1.2101		2.2887	2.2667	2.5491	3.1737	2.2943
N3	1.3559	2.2887		2.2299	1.0015	1.0020	3.0369
O4	1.3611	2.2667	2.2299		3.1575	2.3869	0.9639
H5	2.0340	2.5491	1.0015	3.1575		1.7366	3.8738
H6	2.0630	3.1737	1.0020	2.3869	1.7366		3.3285
H7	1.8702	2.2943	3.0369	0.9639	3.8738	3.3285

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

using model chemistry: B2PLYP=FULL/6-311G*

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	118.494	C1	N3	H6	121.342
C1	O4	H7	105.831	O2	C1	N3	126.136
O2	C1	O4	123.553	N3	C1	O4	110.311
H5	N3	H6	120.164

	hartrees
Energy at 0K	-245.009774
Energy at 298.15K	-245.014596
HF Energy	-244.760727
Nuclear repulsion energy	123.537985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3815	62.89
2	A	3783	3783	45.76
3	A	3654	3654	42.91
4	A	1861	1861	494.78
5	A	1677	1677	108.50
6	A	1452	1452	127.57
7	A	1266	1266	200.04
8	A	1110	1110	78.64
9	A	964	964	40.65
10	A	790	790	46.42
11	A	602	602	87.13
12	A	590	590	44.13
13	A	506	506	29.37
14	A	473	473	29.98
15	A	331	331	293.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.126	-0.002
O2	-0.473	1.255	0.006
N3	1.273	-0.229	-0.050
O4	-0.829	-0.982	0.003
H5	1.942	0.496	0.132
H6	1.534	-1.177	0.152
H7	-1.737	-0.662	0.004

	C1	O2	N3	O4	H5	H6	H7
C1		1.2092	1.3613	1.3608	2.0209	2.0489	1.8715
O2	1.2092		2.2926	2.2658	2.5351	3.1565	2.2962
N3	1.3613	2.2926		2.2337	1.0031	1.0036	3.0422
O4	1.3608	2.2658	2.2337		3.1435	2.3748	0.9638
H5	2.0209	2.5351	1.0031	3.1435		1.7225	3.8597
H6	2.0489	3.1565	1.0036	2.3748	1.7225		3.3146
H7	1.8715	2.2962	3.0422	0.9638	3.8597	3.3146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.645	C1	N3	H6	119.304
C1	O4	H7	105.973	O2	C1	N3	126.122
O2	C1	O4	123.576	N3	C1	O4	110.283
H5	N3	H6	118.267

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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