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	hartrees
Energy at 0K	-267.024668
Energy at 298.15K	-267.029187
HF Energy	-267.024668
Nuclear repulsion energy	161.313339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3627	61.43
2	A'	3209	3153	5.40
3	A'	3158	3103	2.68
4	A'	3113	3059	7.03
5	A'	1738	1708	340.65
6	A'	1642	1614	19.85
7	A'	1419	1395	21.68
8	A'	1324	1301	59.40
9	A'	1287	1264	2.18
10	A'	1171	1151	157.35
11	A'	1007	990	103.32
12	A'	813	799	5.70
13	A'	567	557	38.24
14	A'	518	510	6.58
15	A'	272	268	0.87
16	A"	998	981	25.41
17	A"	964	947	34.93
18	A"	804	790	33.71
19	A"	584	574	89.31
20	A"	465	457	14.55
21	A"	97	96	0.06

Atom	x (Å)	y (Å)
O1	1.351	0.345
H2	1.766	1.227
O3	-0.478	1.694
C4	0.000	0.567
C5	-0.811	-0.674
H6	-1.885	-0.492
C7	-0.302	-1.920
H8	0.772	-2.096
H9	-0.957	-2.791

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9747	2.2734	1.3693	2.3901	3.3426	2.8037	2.5084	3.8936
H2	0.9747		2.2925	1.8851	3.2022	4.0355	3.7653	3.4682	4.8536
O3	2.2734	2.2925		1.2244	2.3920	2.6002	3.6183	3.9915	4.5112
C4	1.3693	1.8851	1.2244		1.4829	2.1624	2.5052	2.7731	3.4922
C5	2.3901	3.2022	2.3920	1.4829		1.0893	1.3451	2.1279	2.1220
H6	3.3426	4.0355	2.6002	2.1624	1.0893		2.1310	3.1036	2.4791
C7	2.8037	3.7653	3.6183	2.5052	1.3451	2.1310		1.0891	1.0900
H8	2.5084	3.4682	3.9915	2.7731	2.1279	3.1036	1.0891		1.8636
H9	3.8936	4.8536	4.5112	3.4922	2.1220	2.4791	1.0900	1.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.003	O1	C4	C5	114.111
H2	O1	C4	106.225	O3	C4	C5	123.886
C4	C5	H6	113.638	C4	C5	C7	124.656
C5	C7	H8	121.545	C5	C7	H9	120.967
H6	C5	C7	121.707	H8	C7	H9	117.488

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

using model chemistry: B97D3/6-31+G**

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	-0.448
2	H	0.365
3	O	-0.436
4	C	0.209
5	C	0.153
6	H	0.163
7	C	-0.341
8	H	0.177
9	H	0.158

	x	y	z	Total
	0.831	-2.039	0.000	2.202
CHELPG
AIM
ESP

	x	y	z
x	6.552	-0.286	0.000
y	-0.286	9.637	0.000
z	0.000	0.000	4.081

<r²>	111.737
(<r²>)^1/2	10.571

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

using model chemistry: B97D3/6-31+G**

States and conformations

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