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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	-244.497127
Energy at 298.15K
HF Energy	-243.832848
Nuclear repulsion energy	123.562201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3676	80.71
2	A'	3890	3647	72.47
3	A'	3746	3512	69.19
4	A'	1926	1806	536.50
5	A'	1679	1574	153.75
6	A'	1499	1405	141.18
7	A'	1278	1198	210.52
8	A'	1118	1048	33.19
9	A'	996	934	33.18
10	A'	597	560	40.34
11	A'	498	466	6.04
12	A"	789	740	43.35
13	A"	605	567	72.17
14	A"	497	466	67.07
15	A"	260i	244i	289.40

Atom	x (Å)	y (Å)
C1	0.000	0.131
O2	-0.067	1.342
N3	1.139	-0.604
O4	-1.088	-0.684
H5	2.016	-0.122
H6	1.108	-1.604
H7	-1.850	-0.093

	C1	O2	N3	O4	H5	H6	H7
C1		1.2132	1.3555	1.3599	2.0316	2.0587	1.8639
O2	1.2132		2.2898	2.2692	2.5461	3.1723	2.2890
N3	1.3555	2.2898		2.2291	1.0006	1.0008	3.0328
O4	1.3599	2.2692	2.2291		3.1549	2.3814	0.9643
H5	2.0316	2.5461	1.0006	3.1549		1.7385	3.8663
H6	2.0587	3.1723	1.0008	2.3814	1.7385		3.3219
H7	1.8639	2.2890	3.0328	0.9643	3.8663	3.3219

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

using model chemistry: CCD/6-31G**

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	118.361	C1	N3	H6	121.043
C1	O4	H7	105.369	O2	C1	N3	126.009
O2	C1	O4	123.641	N3	C1	O4	110.350
H5	N3	H6	120.597

	hartrees
Energy at 0K	-244.497328
Energy at 298.15K	-244.502194
HF Energy	-243.832602
Nuclear repulsion energy	123.499594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3919	3674	80.74
2	A	3856	3615	57.61
3	A	3721	3488	53.36
4	A	1928	1808	505.73
5	A	1685	1580	132.29
6	A	1497	1403	145.35
7	A	1283	1203	179.99
8	A	1132	1061	62.95
9	A	997	935	31.72
10	A	790	741	60.16
11	A	602	564	66.53
12	A	589	553	73.75
13	A	511	479	26.83
14	A	477	447	20.10
15	A	359	337	307.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.124	-0.002
O2	-0.474	1.256	0.007
N3	1.275	-0.228	-0.055
O4	-0.827	-0.984	0.002
H5	1.934	0.501	0.143
H6	1.529	-1.170	0.176
H7	-1.734	-0.657	0.006

	C1	O2	N3	O4	H5	H6	H7
C1		1.2122	1.3629	1.3588	2.0157	2.0424	1.8646
O2	1.2122		2.2946	2.2679	2.5276	3.1510	2.2905
N3	1.3629	2.2946		2.2344	1.0028	1.0030	3.0398
O4	1.3588	2.2679	2.2344		3.1383	2.3698	0.9643
H5	2.0157	2.5276	1.0028	3.1383		1.7199	3.8490
H6	2.0424	3.1510	1.0030	2.3698	1.7199		3.3076
H7	1.8646	2.2905	3.0398	0.9643	3.8490	3.3076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.044	C1	N3	H6	118.576
C1	O4	H7	105.502	O2	C1	N3	125.923
O2	C1	O4	123.695	N3	C1	O4	110.357
H5	N3	H6	118.058

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

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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