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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	-244.582176
Energy at 298.15K
HF Energy	-243.866742
Nuclear repulsion energy	122.694468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3685	81.28
2	A'	3787	3671	94.10
3	A'	3647	3535	68.32
4	A'	1820	1764	550.31
5	A'	1619	1569	110.57
6	A'	1423	1379	138.86
7	A'	1234	1196	198.71
8	A'	1076	1043	34.53
9	A'	947	918	54.54
10	A'	579	561	30.63
11	A'	486	471	5.70
12	A"	773	750	14.84
13	A"	592	574	60.89
14	A"	487	472	60.39
15	A"	186i	181i	214.57

Atom	x (Å)	y (Å)
C1	0.000	0.132
O2	-0.069	1.353
N3	1.146	-0.605
O4	-1.094	-0.695
H5	2.028	-0.117
H6	1.114	-1.612
H7	-1.859	-0.097

	C1	O2	N3	O4	H5	H6	H7
C1		1.2232	1.3624	1.3714	2.0427	2.0699	1.8731
O2	1.2232		2.3045	2.2904	2.5606	3.1930	2.3041
N3	1.3624	2.3045		2.2418	1.0077	1.0079	3.0474
O4	1.3714	2.2904	2.2418		3.1746	2.3914	0.9706
H5	2.0427	2.5606	1.0077	3.1746		1.7521	3.8865
H6	2.0699	3.1930	1.0079	2.3914	1.7521		3.3370
H7	1.8731	2.3041	3.0474	0.9706	3.8865	3.3370

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	118.287	C1	N3	H6	120.955
C1	O4	H7	104.926	O2	C1	N3	125.980
O2	C1	O4	123.849	N3	C1	O4	110.171
H5	N3	H6	120.758

	hartrees
Energy at 0K	-244.582246
Energy at 298.15K	-244.586959
HF Energy	-243.866697
Nuclear repulsion energy	122.651361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3672	98.04
2	A	3779	3662	69.01
3	A	3630	3518	58.31
4	A	1821	1765	529.05
5	A	1619	1570	102.74
6	A	1421	1377	137.71
7	A	1236	1198	179.65
8	A	1086	1053	54.50
9	A	947	918	54.57
10	A	772	748	19.91
11	A	585	567	64.69
12	A	576	558	43.76
13	A	495	480	23.05
14	A	471	456	29.22
15	A	266	258	231.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.126	-0.001
O2	-0.477	1.268	0.005
N3	1.279	-0.229	-0.046
O4	-0.831	-0.994	0.002
H5	1.953	0.504	0.121
H6	1.539	-1.186	0.144
H7	-1.742	-0.659	0.005

	C1	O2	N3	O4	H5	H6	H7
C1		1.2224	1.3668	1.3715	2.0317	2.0581	1.8741
O2	1.2224		2.3079	2.2897	2.5493	3.1785	2.3049
N3	1.3668	2.3079		2.2450	1.0093	1.0095	3.0516
O4	1.3715	2.2897	2.2450		3.1634	2.3821	0.9705
H5	2.0317	2.5493	1.0093	3.1634		1.7395	3.8747
H6	2.0581	3.1785	1.0095	2.3821	1.7395		3.3258
H7	1.8741	2.3049	3.0516	0.9705	3.8747	3.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.736	C1	N3	H6	119.253
C1	O4	H7	105.007	O2	C1	N3	125.994
O2	C1	O4	123.843	N3	C1	O4	110.142
H5	N3	H6	119.013

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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