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	hartrees
Energy at 0K	-267.077051
Energy at 298.15K	-267.081741
Nuclear repulsion energy	160.996781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3494	40.38
2	A'	3282	3158	5.24
3	A'	3226	3103	2.58
4	A'	3185	3064	4.38
5	A'	1751	1685	206.68
6	A'	1684	1620	76.15
7	A'	1482	1425	20.26
8	A'	1383	1331	54.57
9	A'	1341	1290	4.93
10	A'	1190	1145	115.10
11	A'	1038	998	152.15
12	A'	834	803	3.06
13	A'	581	559	37.02
14	A'	535	514	16.15
15	A'	284	273	1.02
16	A"	1050	1010	6.07
17	A"	1036	997	58.50
18	A"	821	789	38.43
19	A"	609	586	152.16
20	A"	488	470	14.35
21	A"	130	125	0.32

Atom	x (Å)	y (Å)
O1	1.359	0.302
H2	1.857	1.147
O3	-0.443	1.716
C4	0.000	0.559
C5	-0.830	-0.654
H6	-1.897	-0.454
C7	-0.340	-1.901
H8	0.728	-2.088
H9	-0.997	-2.765

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9806	2.2908	1.3837	2.3894	3.3425	2.7824	2.4716	3.8676
H2	0.9806		2.3688	1.9474	3.2349	4.0804	3.7573	3.4260	4.8422
O3	2.2908	2.3688		1.2382	2.4014	2.6117	3.6184	3.9797	4.5148
C4	1.3837	1.9474	1.2382		1.4705	2.1503	2.4840	2.7455	3.4707
C5	2.3894	3.2349	2.4014	1.4705		1.0848	1.3399	2.1175	2.1172
H6	3.3425	4.0804	2.6117	2.1503	1.0848		2.1252	3.0915	2.4796
C7	2.7824	3.7573	3.6184	2.4840	1.3399	2.1252		1.0843	1.0852
H8	2.4716	3.4260	3.9797	2.7455	2.1175	3.0915	1.0843		1.8533
H9	3.8676	4.8422	4.5148	3.4707	2.1172	2.4796	1.0852	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.689	O1	C4	C5	113.646
H2	O1	C4	109.732	O3	C4	C5	124.665
C4	C5	H6	113.746	C4	C5	C7	124.158
C5	C7	H8	121.372	C5	C7	H9	121.272
H6	C5	C7	122.096	H8	C7	H9	117.355

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

using model chemistry: B3LYP/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	-0.569
2	H	0.387
3	O	-0.418
4	C	0.454
5	C	-0.075
6	H	0.160
7	C	-0.265
8	H	0.177
9	H	0.147

	x	y	z	Total
	0.795	-1.996	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	5.450	-0.193	0.000
y	-0.193	8.311	-0.000
z	0.000	-0.000	1.969

<r²>	111.349
(<r²>)^1/2	10.552

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

using model chemistry: B3LYP/6-31G

States and conformations

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