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	hartrees
Energy at 0K	-267.088054
Energy at 298.15K	-267.092716
Nuclear repulsion energy	162.938373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3575	73.69
2	A'	3300	3130	3.42
3	A'	3250	3082	1.74
4	A'	3207	3041	3.97
5	A'	1868	1771	328.48
6	A'	1727	1638	11.02
7	A'	1476	1400	44.83
8	A'	1404	1331	57.00
9	A'	1324	1256	1.23
10	A'	1239	1175	176.59
11	A'	1053	999	65.07
12	A'	857	813	9.21
13	A'	588	558	44.43
14	A'	536	509	8.06
15	A'	281	267	0.94
16	A"	1042	988	21.89
17	A"	1006	954	34.12
18	A"	839	795	46.78
19	A"	624	592	99.28
20	A"	485	460	10.94
21	A"	110	104	0.12

Atom	x (Å)	y (Å)
O1	1.331	0.339
H2	1.744	1.218
O3	-0.470	1.680
C4	0.000	0.564
C5	-0.808	-0.671
H6	-1.878	-0.495
C7	-0.292	-1.899
H8	0.780	-2.062
H9	-0.930	-2.777

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9707	2.2447	1.3495	2.3653	3.3153	2.7649	2.4633	3.8498
H2	0.9707		2.2619	1.8624	3.1749	4.0065	3.7229	3.4180	4.8068
O3	2.2447	2.2619		1.2102	2.3746	2.5904	3.5832	3.9445	4.4800
C4	1.3495	1.8624	1.2102		1.4761	2.1561	2.4809	2.7394	3.4682
C5	2.3653	3.1749	2.3746	1.4761		1.0843	1.3323	2.1110	2.1095
H6	3.3153	4.0065	2.5904	2.1561	1.0843		2.1184	3.0855	2.4711
C7	2.7649	3.7229	3.5832	2.4809	1.3323	2.1184		1.0843	1.0849
H8	2.4633	3.4180	3.9445	2.7394	2.1110	3.0855	1.0843		1.8535
H9	3.8498	4.8068	4.4800	3.4682	2.1095	2.4711	1.0849	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.455	O1	C4	C5	113.593
H2	O1	C4	105.617	O3	C4	C5	123.952
C4	C5	H6	113.849	C4	C5	C7	124.022
C5	C7	H8	121.402	C5	C7	H9	121.203
H6	C5	C7	122.129	H8	C7	H9	117.396

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

using model chemistry: mPW1PW91/6-31G*

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	-0.599
2	H	0.428
3	O	-0.481
4	C	0.587
5	C	-0.174
6	H	0.199
7	C	-0.361
8	H	0.210
9	H	0.191

	x	y	z	Total
	0.901	-1.834	0.000	2.043
CHELPG
AIM
ESP

<r²>	109.127
(<r²>)^1/2	10.446

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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