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	hartrees
Energy at 0K	-267.069064
Energy at 298.15K	-267.073748
Nuclear repulsion energy	163.032412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3640	71.71
2	A'	3286	3137	3.58
3	A'	3235	3089	1.56
4	A'	3187	3043	3.38
5	A'	1860	1776	312.82
6	A'	1722	1644	11.00
7	A'	1466	1399	47.72
8	A'	1393	1330	65.79
9	A'	1309	1249	0.94
10	A'	1218	1163	165.21
11	A'	1046	999	61.97
12	A'	855	816	8.41
13	A'	585	558	43.89
14	A'	536	512	9.57
15	A'	299	286	1.12
16	A"	1034	987	19.02
17	A"	998	953	30.40
18	A"	831	794	44.00
19	A"	621	593	96.23
20	A"	481	460	10.15
21	A"	111	106	0.08

Atom	x (Å)	y (Å)
O1	1.330	0.336
H2	1.742	1.212
O3	-0.468	1.680
C4	0.000	0.564
C5	-0.809	-0.670
H6	-1.878	-0.493
C7	-0.292	-1.897
H8	0.780	-2.054
H9	-0.928	-2.775

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9682	2.2448	1.3491	2.3640	3.3137	2.7598	2.4522	3.8440
H2	0.9682		2.2590	1.8587	3.1705	4.0018	3.7152	3.4046	4.7985
O3	2.2448	2.2590		1.2108	2.3750	2.5906	3.5812	3.9372	4.4787
C4	1.3491	1.8587	1.2108		1.4756	2.1552	2.4776	2.7312	3.4651
C5	2.3640	3.1705	2.3750	1.4756		1.0838	1.3310	2.1074	2.1080
H6	3.3137	4.0018	2.5906	2.1552	1.0838		2.1182	3.0831	2.4719
C7	2.7598	3.7152	3.5812	2.4776	1.3310	2.1182		1.0839	1.0842
H8	2.4522	3.4046	3.9372	2.7312	2.1074	3.0831	1.0839		1.8543
H9	3.8440	4.7985	4.4787	3.4651	2.1080	2.4719	1.0842	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.459	O1	C4	C5	113.553
H2	O1	C4	105.479	O3	C4	C5	123.988
C4	C5	H6	113.848	C4	C5	C7	123.879
C5	C7	H8	121.191	C5	C7	H9	121.233
H6	C5	C7	122.273	H8	C7	H9	117.576

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

using model chemistry: B1B95/6-31G**

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	-0.505
2	H	0.335
3	O	-0.471
4	C	0.565
5	C	-0.115
6	H	0.142
7	C	-0.240
8	H	0.154
9	H	0.136

	x	y	z	Total
	0.901	-1.798	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	5.481	-0.204	0.000
y	-0.204	8.090	0.000
z	0.000	0.000	2.370

<r²>	108.968
(<r²>)^1/2	10.439

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

using model chemistry: B1B95/6-31G**

States and conformations

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