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	hartrees
Energy at 0K	-267.182283
Energy at 298.15K	-267.186938
HF Energy	-267.182283
Nuclear repulsion energy	163.360044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3671	84.16
2	A'	3265	3124	1.76
3	A'	3224	3085	1.01
4	A'	3171	3033	3.61
5	A'	1839	1759	400.79
6	A'	1718	1643	18.87
7	A'	1465	1401	30.17
8	A'	1387	1327	72.72
9	A'	1334	1276	1.19
10	A'	1225	1172	169.84
11	A'	1056	1010	71.80
12	A'	849	812	8.34
13	A'	595	570	42.78
14	A'	543	520	5.91
15	A'	303	290	1.30
16	A"	1036	991	0.22
17	A"	1009	965	56.49
18	A"	854	817	35.96
19	A"	602	576	82.65
20	A"	478	458	14.83
21	A"	71	68	0.00

Atom	x (Å)	y (Å)
O1	1.332	0.351
H2	1.740	1.225
O3	-0.467	1.669
C4	0.000	0.559
C5	-0.809	-0.675
H6	-1.876	-0.504
C7	-0.295	-1.895
H8	0.773	-2.057
H9	-0.937	-2.765

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9645	2.2302	1.3484	2.3743	3.3201	2.7736	2.4721	3.8548
H2	0.9645		2.2516	1.8634	3.1795	4.0084	3.7252	3.4215	4.8050
O3	2.2302	2.2516		1.2038	2.3688	2.5898	3.5678	3.9269	4.4586
C4	1.3484	1.8634	1.2038		1.4758	2.1563	2.4718	2.7282	3.4538
C5	2.3743	3.1795	2.3688	1.4758		1.0807	1.3234	2.1006	2.0936
H6	3.3201	4.0084	2.5898	2.1563	1.0807		2.1053	3.0707	2.4478
C7	2.7736	3.7252	3.5678	2.4718	1.3234	2.1053		1.0808	1.0812
H8	2.4721	3.4215	3.9269	2.7282	2.1006	3.0707	1.0808		1.8512
H9	3.8548	4.8050	4.4586	3.4538	2.0936	2.4478	1.0812	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.706	O1	C4	C5	114.348
H2	O1	C4	106.156	O3	C4	C5	123.946
C4	C5	H6	114.125	C4	C5	C7	123.935
C5	C7	H8	121.462	C5	C7	H9	120.744
H6	C5	C7	121.940	H8	C7	H9	117.794

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.301
2	H	0.172
3	O	-0.725
4	C	0.696
5	C	-0.220
6	H	0.415
7	C	-0.738
8	H	0.310
9	H	0.390

	x	y	z	Total
	0.919	-2.039	0.000	2.236
CHELPG
AIM
ESP

	x	y	z
x	6.622	-0.223	0.000
y	-0.223	9.270	0.000
z	0.000	0.000	4.604

<r²>	109.288
(<r²>)^1/2	10.454

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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