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	hartrees
Energy at 0K	-267.102889
Energy at 298.15K	-267.107623
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3653	85.82
2	A'	3290	3152	2.02
3	A'	3238	3102	0.91
4	A'	3187	3053	3.36
5	A'	1828	1751	375.71
6	A'	1712	1640	21.32
7	A'	1454	1392	40.50
8	A'	1379	1321	64.26
9	A'	1303	1248	0.91
10	A'	1222	1171	170.04
11	A'	1038	995	62.16
12	A'	854	818	5.93
13	A'	585	560	43.16
14	A'	537	515	7.74
15	A'	305	292	1.35
16	A"	1026	983	9.01
17	A"	1018	975	45.10
18	A"	843	807	35.92
19	A"	616	590	84.13
20	A"	488	468	11.44
21	A"	115	110	0.00

Atom	x (Å)	y (Å)
O1	1.331	0.340
H2	1.745	1.213
O3	-0.469	1.677
C4	0.000	0.562
C5	-0.809	-0.669
H6	-1.882	-0.492
C7	-0.292	-1.898
H8	0.783	-2.056
H9	-0.934	-2.776

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9663	2.2421	1.3495	2.3665	3.3190	2.7648	2.4583	3.8525
H2	0.9663		2.2624	1.8629	3.1735	4.0082	3.7190	3.4081	4.8056
O3	2.2421	2.2624		1.2095	2.3711	2.5887	3.5793	3.9379	4.4774
C4	1.3495	1.8629	1.2095		1.4737	2.1571	2.4773	2.7332	3.4665
C5	2.3665	3.1735	2.3711	1.4737		1.0873	1.3328	2.1119	2.1104
H6	3.3190	4.0082	2.5887	2.1571	1.0873		2.1223	3.0907	2.4732
C7	2.7648	3.7190	3.5793	2.4773	1.3328	2.1223		1.0873	1.0878
H8	2.4583	3.4081	3.9379	2.7332	2.1119	3.0907	1.0873		1.8622
H9	3.8525	4.8056	4.4774	3.4665	2.1104	2.4732	1.0878	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.278	O1	C4	C5	113.840
H2	O1	C4	105.925	O3	C4	C5	123.882
C4	C5	H6	113.907	C4	C5	C7	123.867
C5	C7	H8	121.206	C5	C7	H9	121.019
H6	C5	C7	122.226	H8	C7	H9	117.775

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

using model chemistry: B1B95/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	-0.412
2	H	0.165
3	O	-0.522
4	C	0.572
5	C	1.133
6	H	-0.573
7	C	0.504
8	H	-0.437
9	H	-0.430

	x	y	z	Total
	0.850	-2.072	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	6.614	-0.183	0.000
y	-0.183	9.397	0.000
z	0.000	0.000	4.501

<r²>	109.590
(<r²>)^1/2	10.469

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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