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	hartrees
Energy at 0K	-267.094737
Energy at 298.15K	-267.099393
HF Energy	-267.094737
Nuclear repulsion energy	162.743143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3679	93.84
2	A'	3289	3133	2.16
3	A'	3247	3093	1.25
4	A'	3190	3039	4.11
5	A'	1855	1767	416.97
6	A'	1725	1644	19.67
7	A'	1466	1396	41.27
8	A'	1392	1326	85.46
9	A'	1330	1267	1.27
10	A'	1229	1171	167.91
11	A'	1059	1009	71.05
12	A'	854	813	9.22
13	A'	593	565	43.65
14	A'	541	515	7.89
15	A'	295	281	1.24
16	A"	1030	981	0.66
17	A"	1011	963	67.54
18	A"	841	801	43.82
19	A"	602	573	97.40
20	A"	479	456	17.43
21	A"	85	81	0.02

Atom	x (Å)	y (Å)
O1	1.335	0.350
H2	1.753	1.223
O3	-0.466	1.679
C4	0.000	0.561
C5	-0.813	-0.675
H6	-1.884	-0.501
C7	-0.297	-1.904
H8	0.776	-2.068
H9	-0.942	-2.776

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9678	2.2382	1.3517	2.3802	3.3294	2.7824	2.4820	3.8675
H2	0.9678		2.2655	1.8740	3.1920	4.0249	3.7386	3.4331	4.8224
O3	2.2382	2.2655		1.2110	2.3799	2.6008	3.5865	3.9474	4.4806
C4	1.3517	1.8740	1.2110		1.4798	2.1626	2.4825	2.7413	3.4677
C5	2.3802	3.1920	2.3799	1.4798		1.0848	1.3321	2.1126	2.1047
H6	3.3294	4.0249	2.6008	2.1626	1.0848		2.1175	3.0865	2.4621
C7	2.7824	3.7386	3.5865	2.4825	1.3321	2.1175		1.0850	1.0852
H8	2.4820	3.4331	3.9474	2.7413	2.1126	3.0865	1.0850		1.8577
H9	3.8675	4.8224	4.4806	3.4677	2.1047	2.4621	1.0852	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.608	O1	C4	C5	114.331
H2	O1	C4	106.614	O3	C4	C5	124.061
C4	C5	H6	114.085	C4	C5	C7	123.888
C5	C7	H8	121.520	C5	C7	H9	120.741
H6	C5	C7	122.026	H8	C7	H9	117.739

All results from a given calculation for C₃H₄O₂ (2-Propenoic acid)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.494
2	H	0.383
3	O	-0.474
4	C	0.306
5	C	0.067
6	H	0.182
7	C	-0.327
8	H	0.187
9	H	0.170

	x	y	z	Total
	0.944	-2.089	0.000	2.293
CHELPG
AIM
ESP

	x	y	z
x	6.084	-0.489	0.000
y	-0.489	9.016	0.000
z	0.000	0.000	3.905

<r²>	110.033
(<r²>)^1/2	10.490

All results from a given calculation for C3H4O2 (2-Propenoic acid)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (2-Propenoic acid)