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	hartrees
Energy at 0K	-267.136904
Energy at 298.15K	-267.141593
Nuclear repulsion energy	162.748633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3655	85.37
2	A'	3287	3150	1.71
3	A'	3235	3100	0.86
4	A'	3183	3050	3.72
5	A'	1823	1747	376.42
6	A'	1705	1634	19.90
7	A'	1446	1386	42.73
8	A'	1376	1318	54.13
9	A'	1304	1249	1.40
10	A'	1225	1173	176.13
11	A'	1034	991	64.03
12	A'	850	814	6.41
13	A'	584	560	43.27
14	A'	534	511	6.27
15	A'	280	268	1.04
16	A"	1027	985	7.13
17	A"	1019	976	48.92
18	A"	844	809	34.84
19	A"	611	586	84.13
20	A"	488	467	12.21
21	A"	111	106	0.00

Atom	x (Å)	y (Å)
O1	1.334	0.345
H2	1.746	1.220
O3	-0.472	1.678
C4	0.000	0.563
C5	-0.808	-0.671
H6	-1.882	-0.495
C7	-0.292	-1.903
H8	0.784	-2.067
H9	-0.937	-2.781

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9667	2.2446	1.3517	2.3713	3.3243	2.7750	2.4741	3.8641
H2	0.9667		2.2652	1.8655	3.1783	4.0132	3.7293	3.4245	4.8171
O3	2.2446	2.2652		1.2106	2.3733	2.5900	3.5854	3.9496	4.4827
C4	1.3517	1.8655	1.2106		1.4758	2.1593	2.4835	2.7442	3.4728
C5	2.3713	3.1783	2.3733	1.4758		1.0887	1.3351	2.1166	2.1131
H6	3.3243	4.0132	2.5900	2.1593	1.0887		2.1241	3.0950	2.4737
C7	2.7750	3.7293	3.5854	2.4835	1.3351	2.1241		1.0884	1.0891
H8	2.4741	3.4245	3.9496	2.7442	2.1166	3.0950	1.0884		1.8632
H9	3.8641	4.8171	4.4827	3.4728	2.1131	2.4737	1.0891	1.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.239	O1	C4	C5	113.928
H2	O1	C4	105.961	O3	C4	C5	123.833
C4	C5	H6	113.850	C4	C5	C7	124.072
C5	C7	H8	121.374	C5	C7	H9	120.969
H6	C5	C7	122.078	H8	C7	H9	117.657

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

using model chemistry: mPW1PW91/aug-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	-0.459
2	H	0.192
3	O	-0.555
4	C	0.610
5	C	1.086
6	H	-0.511
7	C	0.350
8	H	-0.353
9	H	-0.360

	x	y	z	Total
	0.855	-2.101	0.000	2.268
CHELPG
AIM
ESP

	x	y	z
x	6.616	-0.188	0.000
y	-0.188	9.434	0.000
z	0.000	0.000	4.536

<r²>	109.958
(<r²>)^1/2	10.486

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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