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	hartrees
Energy at 0K	-265.609248
Energy at 298.15K	-265.613849
Nuclear repulsion energy	159.941911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3303	7.49
2	A'	3186	3168	5.38
3	A'	3137	3120	2.86
4	A'	3094	3077	5.20
5	A'	1685	1675	149.38
6	A'	1629	1620	21.34
7	A'	1449	1441	15.18
8	A'	1336	1328	14.45
9	A'	1302	1295	3.37
10	A'	1143	1137	76.67
11	A'	982	976	170.82
12	A'	780	776	3.28
13	A'	556	553	29.95
14	A'	507	504	13.03
15	A'	292	291	0.44
16	A"	1024	1018	21.21
17	A"	973	968	38.56
18	A"	802	798	31.67
19	A"	584	581	107.11
20	A"	481	479	16.18
21	A"	136	135	1.06

Atom	x (Å)	y (Å)
O1	1.368	0.238
H2	1.875	1.111
O3	-0.400	1.748
C4	0.000	0.574
C5	-0.858	-0.639
H6	-1.927	-0.427
C7	-0.370	-1.891
H8	0.706	-2.066
H9	-1.026	-2.764

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		1.0103	2.3254	1.4085	2.3924	3.3616	2.7485	2.3966	3.8397
H2	1.0103		2.3626	1.9507	3.2458	4.1019	3.7495	3.3854	4.8413
O3	2.3254	2.3626		1.2411	2.4314	2.6581	3.6400	3.9713	4.5560
C4	1.4085	1.9507	1.2411		1.4858	2.1716	2.4926	2.7321	3.4921
C5	2.3924	3.2458	2.4314	1.4858		1.0903	1.3436	2.1166	2.1315
H6	3.3616	4.1019	2.6581	2.1716	1.0903		2.1375	3.1016	2.5051
C7	2.7485	3.7495	3.6400	2.4926	1.3436	2.1375		1.0903	1.0918
H8	2.3966	3.3854	3.9713	2.7321	2.1166	3.1016	1.0903		1.8676
H9	3.8397	4.8413	4.5560	3.4921	2.1315	2.5051	1.0918	1.8676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.598	O1	C4	C5	111.477
H2	O1	C4	106.339	O3	C4	C5	125.925
C4	C5	H6	114.036	C4	C5	C7	123.445
C5	C7	H8	120.482	C5	C7	H9	121.805
H6	C5	C7	122.519	H8	C7	H9	117.713

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

using model chemistry: BLYP/3-21G

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	0.342
3	O	-0.451
4	C	0.547
5	C	-0.211
6	H	0.196
7	C	-0.312
8	H	0.208
9	H	0.187

	x	y	z	Total
	0.750	-1.475	0.000	1.654
CHELPG
AIM
ESP

<r²>	111.844
(<r²>)^1/2	10.576

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

using model chemistry: BLYP/3-21G

States and conformations

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