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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	-303.651684
Energy at 298.15K
HF Energy	-302.773322
Nuclear repulsion energy	179.762999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3593	68.29
2	A'	3780	3583	91.91
3	A'	3095	2934	24.47
4	A'	1818	1723	252.24
5	A'	1523	1444	6.16
6	A'	1493	1415	6.25
7	A'	1362	1291	106.37
8	A'	1302	1235	38.13
9	A'	1190	1128	134.29
10	A'	1124	1066	240.09
11	A'	875	830	33.40
12	A'	659	624	17.19
13	A'	476	452	24.91
14	A'	278	263	9.17
15	A"	3140	2977	11.79
16	A"	1259	1194	0.46
17	A"	1055	1000	0.37
18	A"	625	592	132.30
19	A"	491	465	12.81
20	A"	243	230	60.11
21	A"	119i	113i	45.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.595	-0.864	0.000
C2	0.000	0.523	0.000
O3	-0.946	1.482	0.000
O4	1.191	0.742	0.000
O5	0.411	-1.849	0.000
H6	-1.229	-0.960	0.884
H7	-1.229	-0.960	-0.884
H8	1.251	-1.369	0.000
H9	-0.479	2.333	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5095	2.3722	2.4019	1.4072	1.0925	1.0925	1.9132	3.1990
C2	1.5095		1.3464	1.2113	2.4075	2.1197	2.1197	2.2684	1.8716
O3	2.3722	1.3464		2.2615	3.5963	2.6124	2.6124	3.5989	0.9705
O4	2.4019	1.2113	2.2615		2.7057	3.0884	3.0884	2.1116	2.3066
O5	1.4072	2.4075	3.5963	2.7057		2.0643	2.0643	0.9675	4.2751
H6	1.0925	2.1197	2.6124	3.0884	2.0643		1.7677	2.6647	3.4910
H7	1.0925	2.1197	2.6124	3.0884	2.0643	1.7677		2.6647	3.4910
H8	1.9132	2.2684	3.5989	2.1116	0.9675	2.6647	2.6647		4.0859
H9	3.1990	1.8716	0.9705	2.3066	4.2751	3.4910	3.4910	4.0859

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)

using model chemistry: MP2/TZVP

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	C2	O3	112.197	C1	C2	O4	123.586
C1	O5	H8	105.862	C2	C1	O5	111.210
C2	C1	H6	108.032	C2	C1	H7	108.032
C2	O3	H9	106.638	O3	C2	O4	124.217
O5	C1	H6	110.720	O5	C1	H7	110.720
H6	C1	H7	108.004

	hartrees
Energy at 0K	-303.651974
Energy at 298.15K	-303.657595
HF Energy	-302.773225
Nuclear repulsion energy	179.450623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3617	53.88
2	A	3778	3581	82.14
3	A	3177	3012	7.94
4	A	3068	2908	28.76
5	A	1821	1727	254.18
6	A	1521	1442	5.79
7	A	1487	1409	5.66
8	A	1369	1298	105.67
9	A	1339	1270	0.57
10	A	1248	1183	33.06
11	A	1182	1121	141.70
12	A	1124	1066	192.16
13	A	1045	991	26.31
14	A	878	832	24.20
15	A	666	631	29.40
16	A	637	604	114.05
17	A	509	482	33.16
18	A	465	440	12.33
19	A	352	334	90.95
20	A	240	227	49.16
21	A	99	94	9.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.700	0.205
C2	0.520	0.082	0.150
O3	1.567	-0.674	-0.159
O4	0.568	1.276	0.108
O5	-1.845	0.077	-0.222
H6	-0.623	-1.643	-0.314
H7	-0.983	-0.926	1.249
H8	-1.507	0.937	-0.462
H9	2.288	-0.097	-0.415

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5092	2.3652	2.3883	1.3931	1.0861	1.0889	1.9153	3.1779
C2	1.5092		1.3285	1.1958	2.3934	2.1203	2.1173	2.2828	1.8650
O3	2.3652	1.3285		2.2080	3.4939	2.3994	2.9241	3.4837	0.9584
O4	2.3883	1.1958	2.2080		2.7142	3.1805	2.9252	2.1777	2.2626
O5	1.3931	2.3934	3.4939	2.7142		2.1114	1.9772	0.9552	4.1409
H6	1.0861	2.1203	2.3994	3.1805	2.1114		1.7564	2.7312	3.2973
H7	1.0889	2.1173	2.9241	2.9252	1.9772	1.7564		2.5829	3.7626
H8	1.9153	2.2828	3.4837	2.1777	0.9552	2.7312	2.5829		3.9334
H9	3.1779	1.8650	0.9584	2.2626	4.1409	3.2973	3.7626	3.9334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.767	C1	C2	O4	123.581
C1	O5	H8	107.838	C2	C1	O5	111.039
C2	C1	H6	108.465	C2	C1	H7	108.071
C2	O3	H9	108.193	O3	C2	O4	121.928
O5	C1	H6	116.234	O5	C1	H7	104.951
H6	C1	H7	107.720

All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)