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	hartrees
Energy at 0K	-267.137266
Energy at 298.15K	-267.141803
Nuclear repulsion energy	160.471032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3594	57.61
2	A'	3176	3170	3.37
3	A'	3120	3115	1.81
4	A'	3080	3074	5.18
5	A'	1693	1690	304.16
6	A'	1616	1613	27.88
7	A'	1398	1395	15.31
8	A'	1302	1300	32.39
9	A'	1271	1269	2.17
10	A'	1160	1157	158.44
11	A'	987	985	102.51
12	A'	794	793	5.54
13	A'	558	557	36.13
14	A'	511	510	5.92
15	A'	271	271	0.85
16	A"	989	987	17.00
17	A"	977	975	35.43
18	A"	800	798	26.36
19	A"	593	592	80.76
20	A"	468	467	9.07
21	A"	105	105	0.00

Atom	x (Å)	y (Å)
O1	1.363	0.343
H2	1.779	1.231
O3	-0.475	1.703
C4	0.000	0.570
C5	-0.815	-0.674
H6	-1.896	-0.487
C7	-0.314	-1.928
H8	0.766	-2.116
H9	-0.980	-2.799

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9811	2.2863	1.3817	2.4038	3.3631	2.8225	2.5301	3.9194
H2	0.9811		2.3027	1.8980	3.2189	4.0571	3.7893	3.4971	4.8844
O3	2.2863	2.3027		1.2285	2.4015	2.6109	3.6340	4.0151	4.5305
C4	1.3817	1.8980	1.2285		1.4874	2.1709	2.5170	2.7926	3.5088
C5	2.4038	3.2189	2.4015	1.4874		1.0971	1.3497	2.1393	2.1314
H6	3.3631	4.0571	2.6109	2.1709	1.0971		2.1396	3.1205	2.4872
C7	2.8225	3.7893	3.6340	2.5170	1.3497	2.1396		1.0959	1.0970
H8	2.5301	3.4971	4.0151	2.7926	2.1393	3.1205	1.0959		1.8745
H9	3.9194	4.8844	4.5305	3.5088	2.1314	2.4872	1.0970	1.8745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.196	O1	C4	C5	113.771
H2	O1	C4	105.635	O3	C4	C5	124.033
C4	C5	H6	113.409	C4	C5	C7	124.975
C5	C7	H8	121.687	C5	C7	H9	120.838
H6	C5	C7	121.617	H8	C7	H9	117.475

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

using model chemistry: BLYP/aug-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	-0.339
2	H	0.137
3	O	-0.461
4	C	0.500
5	C	1.435
6	H	-0.768
7	C	0.695
8	H	-0.597
9	H	-0.602

	x	y	z	Total
	0.740	-2.070	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	7.264	-0.036	0.000
y	-0.036	10.207	-0.000
z	0.000	-0.000	4.794

<r²>	113.020
(<r²>)^1/2	10.631

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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