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	hartrees
Energy at 0K	-51.238237
Energy at 298.15K	-51.242917
Nuclear repulsion energy	86.946228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3647	78.47
2	A'	3280	3140	8.95
3	A'	3238	3099	2.20
4	A'	3183	3047	7.49
5	A'	1843	1764	382.62
6	A'	1712	1638	19.43
7	A'	1461	1399	42.77
8	A'	1384	1325	72.07
9	A'	1291	1236	0.69
10	A'	1226	1174	185.12
11	A'	1031	987	59.54
12	A'	854	818	6.44
13	A'	579	554	41.96
14	A'	529	506	7.89
15	A'	312	299	1.74
16	A"	1035	991	31.18
17	A"	1004	961	51.10
18	A"	828	792	38.39
19	A"	619	593	106.33
20	A"	488	467	14.45
21	A"	115	110	0.12

Atom	x (Å)	y (Å)
O1	1.340	0.332
H2	1.759	1.211
O3	-0.460	1.706
C4	0.000	0.572
C5	-0.833	-0.672
H6	-1.911	-0.498
C7	-0.292	-1.921
H8	0.790	-2.070
H9	-0.932	-2.810

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9743	2.2643	1.3614	2.3935	3.3550	2.7823	2.4638	3.8775
H2	0.9743		2.2736	1.8721	3.2040	4.0486	3.7446	3.4212	4.8390
O3	2.2643	2.2736		1.2237	2.4067	2.6386	3.6308	3.9771	4.5407
C4	1.3614	1.8721	1.2237		1.4965	2.1897	2.5100	2.7571	3.5080
C5	2.3935	3.2040	2.4067	1.4965		1.0917	1.3613	2.1421	2.1408
H6	3.3550	4.0486	2.6386	2.1897	1.0917		2.1550	3.1249	2.5109
C7	2.7823	3.7446	3.6308	2.5100	1.3613	2.1550		1.0928	1.0952
H8	2.4638	3.4212	3.9771	2.7571	2.1421	3.1249	1.0928		1.8746
H9	3.8775	4.8390	4.5407	3.5080	2.1408	2.5109	1.0952	1.8746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.210	O1	C4	C5	113.665
H2	O1	C4	105.346	O3	C4	C5	124.125
C4	C5	H6	114.655	C4	C5	C7	122.801
C5	C7	H8	121.202	C5	C7	H9	120.889
H6	C5	C7	122.544	H8	C7	H9	117.909

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

using model chemistry: B1B95/CEP-31G*

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	-0.316
2	H	0.424
3	O	-0.106
4	C	-0.282
5	C	0.074
6	H	0.317
7	C	-0.577
8	H	0.264
9	H	0.204

	x	y	z	Total
	0.891	-1.975	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	5.368	-0.351	0.000
y	-0.351	8.444	0.000
z	0.000	0.000	2.919

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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