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	hartrees
Energy at 0K	-265.581145
Energy at 298.15K	-265.585880
Nuclear repulsion energy	161.804884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3401	33.24
2	A'	3278	3145	2.53
3	A'	3233	3101	1.17
4	A'	3181	3052	3.61
5	A'	1783	1711	202.03
6	A'	1697	1629	16.82
7	A'	1484	1424	27.98
8	A'	1392	1335	32.56
9	A'	1339	1285	2.08
10	A'	1185	1137	109.66
11	A'	1037	995	157.99
12	A'	828	794	4.60
13	A'	582	558	34.83
14	A'	531	510	15.42
15	A'	299	287	0.68
16	A"	1061	1018	16.67
17	A"	1029	987	62.39
18	A"	844	810	43.57
19	A"	603	578	125.50
20	A"	500	479	24.92
21	A"	141	136	1.08

Atom	x (Å)	y (Å)
O1	1.345	0.253
H2	1.858	1.103
O3	-0.407	1.724
C4	0.000	0.566
C5	-0.847	-0.640
H6	-1.912	-0.437
C7	-0.349	-1.875
H8	0.723	-2.037
H9	-0.993	-2.749

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9934	2.2873	1.3804	2.3664	3.3285	2.7199	2.3728	3.8049
H2	0.9934		2.3487	1.9344	3.2180	4.0724	3.7073	3.3390	4.7927
O3	2.2873	2.3487		1.2279	2.4044	2.6335	3.6000	3.9273	4.5114
C4	1.3804	1.9344	1.2279		1.4731	2.1587	2.4658	2.7013	3.4603
C5	2.3664	3.2180	2.4044	1.4731		1.0838	1.3323	2.1020	2.1144
H6	3.3285	4.0724	2.6335	2.1587	1.0838		2.1238	3.0826	2.4877
C7	2.7199	3.7073	3.6000	2.4658	1.3323	2.1238		1.0844	1.0855
H8	2.3728	3.3390	3.9273	2.7013	2.1020	3.0826	1.0844		1.8583
H9	3.8049	4.7927	4.5114	3.4603	2.1144	2.4877	1.0855	1.8583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.444	O1	C4	C5	112.006
H2	O1	C4	108.047	O3	C4	C5	125.550
C4	C5	H6	114.322	C4	C5	C7	122.954
C5	C7	H8	120.521	C5	C7	H9	121.648
H6	C5	C7	122.724	H8	C7	H9	117.831

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

using model chemistry: B3PW91/3-21G*

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	-0.576
2	H	0.380
3	O	-0.495
4	C	0.629
5	C	-0.288
6	H	0.248
7	C	-0.378
8	H	0.252
9	H	0.228

	x	y	z	Total
	0.861	-1.625	0.000	1.839
CHELPG
AIM
ESP

<r²>	109.694
(<r²>)^1/2	10.473

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

using model chemistry: B3PW91/3-21G*

States and conformations

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