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	hartrees
Energy at 0K	-266.877921
Energy at 298.15K	-266.882475
Nuclear repulsion energy	161.310963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3572	51.91
2	A'	3192	3173	2.95
3	A'	3135	3117	1.70
4	A'	3088	3070	3.59
5	A'	1761	1750	250.95
6	A'	1644	1635	13.35
7	A'	1389	1381	40.89
8	A'	1322	1314	32.43
9	A'	1250	1243	1.50
10	A'	1168	1161	153.23
11	A'	992	986	68.06
12	A'	817	813	5.95
13	A'	562	559	39.24
14	A'	514	511	6.87
15	A'	272	271	0.59
16	A"	996	991	16.31
17	A"	946	941	23.27
18	A"	809	804	30.08
19	A"	603	600	76.45
20	A"	466	463	9.66
21	A"	110	110	0.08

Atom	x (Å)	y (Å)
O1	1.347	0.333
H2	1.747	1.232
O3	-0.472	1.698
C4	0.000	0.569
C5	-0.814	-0.672
H6	-1.898	-0.487
C7	-0.300	-1.916
H8	0.788	-2.077
H9	-0.952	-2.802

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9842	2.2741	1.3673	2.3830	3.3471	2.7871	2.4736	3.8872
H2	0.9842		2.2667	1.8683	3.1910	4.0300	3.7547	3.4450	4.8534
O3	2.2741	2.2667		1.2241	2.3950	2.6099	3.6183	3.9798	4.5260
C4	1.3673	1.8683	1.2241		1.4840	2.1722	2.5027	2.7605	3.5027
C5	2.3830	3.1910	2.3950	1.4840		1.0999	1.3459	2.1307	2.1346
H6	3.3471	4.0300	2.6099	2.1722	1.0999		2.1438	3.1213	2.5010
C7	2.7871	3.7547	3.6183	2.5027	1.3459	2.1438		1.0997	1.1001
H8	2.4736	3.4450	3.9798	2.7605	2.1307	3.1213	1.0997		1.8847
H9	3.8872	4.8534	4.5260	3.5027	2.1346	2.5010	1.1001	1.8847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.603	O1	C4	C5	113.327
H2	O1	C4	104.029	O3	C4	C5	124.070
C4	C5	H6	113.592	C4	C5	C7	124.274
C5	C7	H8	120.877	C5	C7	H9	121.212
H6	C5	C7	122.133	H8	C7	H9	117.911

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.152
2	H	0.147
3	O	-0.221
4	C	0.139
5	C	-0.073
6	H	0.016
7	C	0.058
8	H	0.044
9	H	0.042

	x	y	z	Total
	0.863	-1.608	0.000	1.825
CHELPG
AIM
ESP

	x	y	z
x	6.005	-0.026	0.000
y	-0.026	8.624	0.000
z	0.000	0.000	2.620

<r²>	111.044
(<r²>)^1/2	10.538

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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