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	hartrees
Energy at 0K	-267.082369
Energy at 298.15K	-267.087052
Nuclear repulsion energy	162.864050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3650	87.30
2	A'	3283	3141	2.52
3	A'	3235	3095	1.07
4	A'	3185	3047	3.33
5	A'	1833	1753	391.18
6	A'	1709	1635	17.21
7	A'	1460	1397	38.32
8	A'	1378	1318	89.57
9	A'	1310	1253	0.95
10	A'	1208	1155	157.05
11	A'	1046	1000	74.10
12	A'	852	815	7.46
13	A'	585	559	43.12
14	A'	536	513	8.98
15	A'	303	289	1.32
16	A"	1026	981	21.72
17	A"	1005	962	40.27
18	A"	834	798	41.55
19	A"	601	575	94.43
20	A"	482	461	16.50
21	A"	112	107	0.06

Atom	x (Å)	y (Å)
O1	1.332	0.340
H2	1.755	1.210
O3	-0.469	1.680
C4	0.000	0.562
C5	-0.810	-0.670
H6	-1.879	-0.493
C7	-0.293	-1.899
H8	0.779	-2.059
H9	-0.933	-2.775

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9681	2.2452	1.3501	2.3680	3.3171	2.7664	2.4612	3.8508
H2	0.9681		2.2738	1.8709	3.1808	4.0137	3.7236	3.4115	4.8070
O3	2.2452	2.2738		1.2125	2.3753	2.5905	3.5842	3.9422	4.4792
C4	1.3501	1.8709	1.2125		1.4752	2.1553	2.4793	2.7347	3.4652
C5	2.3680	3.1808	2.3753	1.4752		1.0838	1.3335	2.1106	2.1080
H6	3.3171	4.0137	2.5905	2.1553	1.0838		2.1202	3.0857	2.4704
C7	2.7664	3.7236	3.5842	2.4793	1.3335	2.1202		1.0842	1.0844
H8	2.4612	3.4115	3.9422	2.7347	2.1106	3.0857	1.0842		1.8562
H9	3.8508	4.8070	4.4792	3.4652	2.1080	2.4704	1.0844	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.274	O1	C4	C5	113.812
H2	O1	C4	106.455	O3	C4	C5	123.914
C4	C5	H6	113.877	C4	C5	C7	123.870
C5	C7	H8	121.269	C5	C7	H9	121.001
H6	C5	C7	122.253	H8	C7	H9	117.730

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

using model chemistry: B1B95/6-31+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	-0.478
2	H	0.376
3	O	-0.461
4	C	0.268
5	C	0.114
6	H	0.172
7	C	-0.335
8	H	0.181
9	H	0.163

	x	y	z	Total
	0.895	-2.045	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	6.160	-0.395	0.000
y	-0.395	9.112	0.000
z	0.000	0.000	3.880

<r²>	109.788
(<r²>)^1/2	10.478

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

using model chemistry: B1B95/6-31+G**

States and conformations

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