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	hartrees
Energy at 0K	-265.771580
Energy at 298.15K	-265.776508
HF Energy	-265.771580
Nuclear repulsion energy	164.776670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4118	3733	133.39
2	A'	3394	3077	2.99
3	A'	3354	3040	1.51
4	A'	3304	2995	5.75
5	A'	1987	1801	554.20
6	A'	1825	1654	14.90
7	A'	1567	1421	40.15
8	A'	1489	1350	88.72
9	A'	1416	1284	3.30
10	A'	1331	1207	197.95
11	A'	1129	1024	60.83
12	A'	902	818	11.47
13	A'	639	580	50.52
14	A'	577	523	7.38
15	A'	305	277	1.61
16	A"	1144	1037	15.66
17	A"	1122	1017	49.68
18	A"	930	843	53.96
19	A"	629	571	89.07
20	A"	528	479	27.88
21	A"	121	110	0.00

Atom	x (Å)	y (Å)
O1	1.318	0.375
H2	1.722	1.229
O3	-0.464	1.643
C4	0.000	0.556
C5	-0.805	-0.680
H6	-1.863	-0.518
C7	-0.286	-1.886
H8	0.773	-2.042
H9	-0.918	-2.752

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9448	2.1866	1.3300	2.3705	3.3043	2.7722	2.4779	3.8442
H2	0.9448		2.2247	1.8490	3.1670	3.9885	3.7062	3.4061	4.7769
O3	2.1866	2.2247		1.1821	2.3478	2.5746	3.5330	3.8870	4.4181
C4	1.3300	1.8490	1.1821		1.4747	2.1507	2.4580	2.7103	3.4325
C5	2.3705	3.1670	2.3478	1.4747		1.0710	1.3124	2.0844	2.0749
H6	3.3043	3.9885	2.5746	2.1507	1.0710		2.0876	3.0454	2.4257
C7	2.7722	3.7062	3.5330	2.4580	1.3124	2.0876		1.0709	1.0721
H8	2.4779	3.4061	3.8870	2.7103	2.0844	3.0454	1.0709		1.8341
H9	3.8442	4.7769	4.4181	3.4325	2.0749	2.4257	1.0721	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	120.903	O1	C4	C5	115.284
H2	O1	C4	107.538	O3	C4	C5	123.813
C4	C5	H6	114.375	C4	C5	C7	123.649
C5	C7	H8	121.668	C5	C7	H9	120.622
H6	C5	C7	121.975	H8	C7	H9	117.709

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

using model chemistry: HF/Def2TZVPP

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	-0.373
2	H	0.234
3	O	-0.450
4	C	0.569
5	C	-0.216
6	H	0.109
7	C	-0.060
8	H	0.097
9	H	0.089

	x	y	z	Total
	1.054	-2.218	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	5.586	-0.529	0.000
y	-0.529	8.417	0.000
z	0.000	0.000	3.831

<r²>	108.156
(<r²>)^1/2	10.400

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

using model chemistry: HF/Def2TZVPP

States and conformations

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