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	hartrees
Energy at 0K	-265.378412
Energy at 298.15K	-265.383035
Nuclear repulsion energy	160.456049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3334	14.13
2	A'	3198	3169	3.48
3	A'	3151	3122	1.67
4	A'	3102	3073	4.14
5	A'	1708	1693	156.75
6	A'	1639	1624	17.79
7	A'	1440	1427	22.07
8	A'	1343	1330	18.77
9	A'	1298	1286	1.89
10	A'	1146	1135	89.70
11	A'	991	982	156.00
12	A'	798	791	3.08
13	A'	558	553	31.07
14	A'	510	506	14.15
15	A'	292	290	0.51
16	A"	1022	1013	23.72
17	A"	973	964	46.78
18	A"	809	802	35.17
19	A"	595	590	112.18
20	A"	483	479	16.84
21	A"	135	134	1.11

Atom	x (Å)	y (Å)
O1	1.358	0.236
H2	1.863	1.109
O3	-0.401	1.744
C4	0.000	0.571
C5	-0.856	-0.637
H6	-1.928	-0.428
C7	-0.361	-1.885
H8	0.719	-2.049
H9	-1.012	-2.764

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		1.0085	2.3165	1.3983	2.3798	3.3518	2.7304	2.3725	3.8232
H2	1.0085		2.3516	1.9396	3.2317	4.0906	3.7300	3.3584	4.8235
O3	2.3165	2.3516		1.2403	2.4250	2.6553	3.6301	3.9551	4.5494
C4	1.3983	1.9396	1.2403		1.4805	2.1708	2.4824	2.7164	3.4846
C5	2.3798	3.2317	2.4250	1.4805		1.0921	1.3426	2.1151	2.1320
H6	3.3518	4.0906	2.6553	2.1708	1.0921		2.1399	3.1040	2.5087
C7	2.7304	3.7300	3.6301	2.4824	1.3426	2.1399		1.0926	1.0935
H8	2.3725	3.3584	3.9551	2.7164	2.1151	3.1040	1.0926		1.8736
H9	3.8232	4.8235	4.5494	3.4846	2.1320	2.5087	1.0935	1.8736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.678	O1	C4	C5	111.480
H2	O1	C4	106.261	O3	C4	C5	125.842
C4	C5	H6	114.249	C4	C5	C7	123.050
C5	C7	H8	120.232	C5	C7	H9	121.794
H6	C5	C7	122.701	H8	C7	H9	117.974

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

using model chemistry: PBEPBE/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	-0.518
2	H	0.359
3	O	-0.455
4	C	0.553
5	C	-0.255
6	H	0.228
7	C	-0.361
8	H	0.235
9	H	0.214

	x	y	z	Total
	0.817	-1.481	0.000	1.691
CHELPG
AIM
ESP

	x	y	z
x	5.375	0.048	0.000
y	0.048	7.851	0.000
z	0.000	0.000	1.670

<r²>	111.103
(<r²>)^1/2	10.541

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

using model chemistry: PBEPBE/3-21G

States and conformations

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