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	hartrees
Energy at 0K	-263.511676
Energy at 298.15K	-263.515654
Nuclear repulsion energy	155.975666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3216	20.76
2	A'	3440	3183	0.41
3	A'	3345	3095	1.92
4	A'	3288	3042	13.85
5	A'	1751	1620	38.62
6	A'	1711	1583	15.60
7	A'	1493	1382	5.78
8	A'	1391	1287	11.98
9	A'	1347	1246	2.17
10	A'	1204	1114	69.44
11	A'	1020	944	51.35
12	A'	784	725	2.99
13	A'	512	473	11.58
14	A'	462	427	12.81
15	A'	244	226	0.62
16	A"	1058	979	9.16
17	A"	958	886	16.57
18	A"	729	675	10.56
19	A"	614	568	55.35
20	A"	428	396	2.90
21	A"	83	77	0.10

Atom	x (Å)	y (Å)
O1	1.411	0.239
H2	1.843	1.193
O3	-0.396	1.801
C4	0.000	0.592
C5	-0.877	-0.671
H6	-1.967	-0.472
C7	-0.394	-1.936
H8	0.693	-2.137
H9	-1.063	-2.817

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		1.0472	2.3893	1.4547	2.4620	3.4519	2.8270	2.4818	3.9320
H2	1.0472		2.3202	1.9384	3.2967	4.1573	3.8468	3.5227	4.9522
O3	2.3893	2.3202		1.2729	2.5182	2.7627	3.7379	4.0860	4.6660
C4	1.4547	1.9384	1.2729		1.5369	2.2357	2.5588	2.8151	3.5705
C5	2.4620	3.2967	2.5182	1.5369		1.1081	1.3547	2.1478	2.1542
H6	3.4519	4.1573	2.7627	2.2357	1.1081		2.1492	3.1380	2.5130
C7	2.8270	3.8468	3.7379	2.5588	1.3547	2.1492		1.1055	1.1058
H8	2.4818	3.5227	4.0860	2.8151	2.1478	3.1380	1.1055		1.8835
H9	3.9320	4.9522	4.6660	3.5705	2.1542	2.5130	1.1058	1.8835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.178	O1	C4	C5	110.741
H2	O1	C4	100.296	O3	C4	C5	127.081
C4	C5	H6	114.429	C4	C5	C7	124.359
C5	C7	H8	121.297	C5	C7	H9	121.887
H6	C5	C7	121.212	H8	C7	H9	116.816

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

using model chemistry: BLYP/STO-3G

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	-0.187
2	H	0.185
3	O	-0.196
4	C	0.165
5	C	-0.088
6	H	0.087
7	C	-0.139
8	H	0.090
9	H	0.084

	x	y	z	Total
	0.599	-0.776	0.000	0.980
CHELPG
AIM
ESP

	x	y	z
x	3.849	0.182	0.000
y	0.182	5.806	0.000
z	0.000	0.000	0.778

<r²>	115.557
(<r²>)^1/2	10.750

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

using model chemistry: BLYP/STO-3G

States and conformations

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