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	hartrees
Energy at 0K	-267.277719
Energy at 298.15K	-267.282397
HF Energy	-267.277719
Nuclear repulsion energy	162.798593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3627	80.61
2	A'	3238	3132	1.96
3	A'	3191	3087	1.02
4	A'	3150	3047	3.87
5	A'	1784	1726	371.08
6	A'	1684	1629	18.47
7	A'	1452	1404	21.69
8	A'	1361	1316	56.64
9	A'	1317	1275	2.04
10	A'	1203	1164	169.74
11	A'	1035	1001	91.06
12	A'	833	806	6.55
13	A'	586	567	40.76
14	A'	534	517	5.89
15	A'	283	274	0.98
16	A"	1034	1001	14.38
17	A"	1015	982	37.92
18	A"	841	814	35.54
19	A"	599	580	81.83
20	A"	485	469	14.22
21	A"	112	108	0.00

Atom	x (Å)	y (Å)
O1	1.334	0.357
H2	1.765	1.222
O3	-0.488	1.672
C4	0.000	0.569
C5	-0.800	-0.680
H6	-1.868	-0.507
C7	-0.286	-1.905
H8	0.782	-2.071
H9	-0.924	-2.779

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9663	2.2468	1.3504	2.3727	3.3158	2.7818	2.4902	3.8636
H2	0.9663		2.2975	1.8816	3.1932	4.0226	3.7391	3.4367	4.8199
O3	2.2468	2.2975		1.2060	2.3720	2.5784	3.5821	3.9526	4.4715
C4	1.3504	1.8816	1.2060		1.4832	2.1552	2.4901	2.7536	3.4726
C5	2.3727	3.1932	2.3720	1.4832		1.0810	1.3287	2.1073	2.1024
H6	3.3158	4.0226	2.5784	2.1552	1.0810		2.1109	3.0769	2.4600
C7	2.7818	3.7391	3.5821	2.4901	1.3287	2.1109		1.0808	1.0819
H8	2.4902	3.4367	3.9526	2.7536	2.1073	3.0769	1.0808		1.8466
H9	3.8636	4.8199	4.4715	3.4726	2.1024	2.4600	1.0819	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.915	O1	C4	C5	113.634
H2	O1	C4	107.458	O3	C4	C5	123.450
C4	C5	H6	113.459	C4	C5	C7	124.550
C5	C7	H8	121.652	C5	C7	H9	121.084
H6	C5	C7	121.992	H8	C7	H9	117.264

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

using model chemistry: B3LYPultrafine/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	-0.306
2	H	0.176
3	O	-0.637
4	C	0.542
5	C	-0.069
6	H	0.309
7	C	-0.654
8	H	0.283
9	H	0.356

	x	y	z	Total
	0.847	-2.075	0.000	2.241
CHELPG
AIM
ESP

	x	y	z
x	6.775	-0.141	0.000
y	-0.141	9.530	0.000
z	0.000	0.000	4.628

<r²>	110.158
(<r²>)^1/2	10.496

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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