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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	-244.645275
Energy at 298.15K
HF Energy	-243.881489
Nuclear repulsion energy	123.624190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3638	73.77
2	A'	3835	3632	67.54
3	A'	3699	3503	65.64
4	A'	1892	1792	512.49
5	A'	1685	1595	128.94
6	A'	1469	1391	140.14
7	A'	1271	1203	233.97
8	A'	1107	1049	41.59
9	A'	976	924	41.67
10	A'	596	564	36.94
11	A'	498	472	6.14
12	A"	794	752	28.26
13	A"	613	580	77.11
14	A"	488	462	81.54
15	A"	334i	316i	288.82

Atom	x (Å)	y (Å)
C1	0.000	0.133
O2	-0.070	1.342
N3	1.138	-0.603
O4	-1.086	-0.686
H5	2.017	-0.123
H6	1.110	-1.604
H7	-1.852	-0.101

	C1	O2	N3	O4	H5	H6	H7
C1		1.2108	1.3556	1.3598	2.0333	2.0613	1.8663
O2	1.2108		2.2895	2.2677	2.5496	3.1733	2.2926
N3	1.3556	2.2895		2.2257	1.0014	1.0016	3.0319
O4	1.3598	2.2677	2.2257		3.1535	2.3798	0.9636
H5	2.0333	2.5496	1.0014	3.1535		1.7372	3.8688
H6	2.0613	3.1733	1.0016	2.3798	1.7372		3.3210
H7	1.8663	2.2926	3.0319	0.9636	3.8688	3.3210

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

using model chemistry: MP2=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	118.463	C1	N3	H6	121.238
C1	O4	H7	105.622	O2	C1	N3	126.186
O2	C1	O4	123.711	N3	C1	O4	110.103
H5	N3	H6	120.299

	hartrees
Energy at 0K	-244.645652
Energy at 298.15K	-244.650597
HF Energy	-243.881364
Nuclear repulsion energy	123.571801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3632	73.83
2	A	3807	3605	52.40
3	A	3674	3480	49.59
4	A	1892	1792	479.74
5	A	1694	1605	115.18
6	A	1468	1390	139.88
7	A	1278	1210	186.49
8	A	1126	1067	86.76
9	A	977	926	39.42
10	A	797	755	50.53
11	A	606	574	93.41
12	A	594	562	53.22
13	A	514	486	23.37
14	A	473	448	22.91
15	A	435	412	319.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	0.126	-0.002
O2	-0.483	1.253	0.007
N3	1.276	-0.221	-0.060
O4	-0.818	-0.989	0.003
H5	1.928	0.510	0.158
H6	1.530	-1.161	0.186
H7	-1.729	-0.674	0.004

	C1	O2	N3	O4	H5	H6	H7
C1		1.2098	1.3636	1.3586	2.0128	2.0398	1.8675
O2	1.2098		2.2953	2.2665	2.5266	3.1475	2.2950
N3	1.3636	2.2953		2.2308	1.0036	1.0039	3.0391
O4	1.3586	2.2665	2.2308		3.1319	2.3610	0.9636
H5	2.0128	2.5266	1.0036	3.1319		1.7179	3.8466
H6	2.0398	3.1475	1.0039	2.3610	1.7179		3.2996
H7	1.8675	2.2950	3.0391	0.9636	3.8466	3.2996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.648	C1	N3	H6	118.202
C1	O4	H7	105.807	O2	C1	N3	126.132
O2	C1	O4	123.773	N3	C1	O4	110.066
H5	N3	H6	117.684

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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