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	hartrees
Energy at 0K	-267.110537
Energy at 298.15K	-267.115096
HF Energy	-267.110537
Nuclear repulsion energy	162.010817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3629	53.70
2	A'	3191	3146	5.36
3	A'	3141	3097	2.66
4	A'	3100	3056	6.93
5	A'	1741	1716	293.36
6	A'	1642	1619	14.17
7	A'	1420	1400	19.70
8	A'	1330	1311	40.66
9	A'	1290	1272	2.09
10	A'	1172	1155	157.45
11	A'	1006	992	100.21
12	A'	810	799	5.28
13	A'	571	563	38.02
14	A'	522	514	5.66
15	A'	279	275	0.80
16	A"	1009	995	17.84
17	A"	970	957	30.63
18	A"	815	804	31.03
19	A"	593	585	77.60
20	A"	466	460	11.25
21	A"	92	91	0.02

Atom	x (Å)	y (Å)
O1	1.349	0.346
H2	1.755	1.228
O3	-0.478	1.684
C4	0.000	0.567
C5	-0.806	-0.674
H6	-1.876	-0.492
C7	-0.303	-1.911
H8	0.767	-2.089
H9	-0.956	-2.780

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9711	2.2641	1.3665	2.3833	3.3319	2.7973	2.5030	3.8835
H2	0.9711		2.2785	1.8749	3.1893	4.0177	3.7540	3.4606	4.8385
O3	2.2641	2.2785		1.2148	2.3805	2.5870	3.5998	3.9728	4.4896
C4	1.3665	1.8749	1.2148		1.4796	2.1547	2.4973	2.7645	3.4810
C5	2.3833	3.1893	2.3805	1.4796		1.0857	1.3357	2.1156	2.1116
H6	3.3319	4.0177	2.5870	2.1547	1.0857		2.1183	3.0879	2.4657
C7	2.7973	3.7540	3.5998	2.4973	1.3357	2.1183		1.0852	1.0862
H8	2.5030	3.4606	3.9728	2.7645	2.1156	3.0879	1.0852		1.8565
H9	3.8835	4.8385	4.4896	3.4810	2.1116	2.4657	1.0862	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.161	O1	C4	C5	114.036
H2	O1	C4	105.504	O3	C4	C5	123.803
C4	C5	H6	113.626	C4	C5	C7	124.759
C5	C7	H8	121.453	C5	C7	H9	121.025
H6	C5	C7	121.615	H8	C7	H9	117.523

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

using model chemistry: B97D3/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	-0.241
2	H	0.209
3	O	-0.305
4	C	0.279
5	C	-0.117
6	H	0.130
7	C	-0.192
8	H	0.123
9	H	0.114

	x	y	z	Total
	0.836	-1.856	0.000	2.036
CHELPG
AIM
ESP

	x	y	z
x	6.371	-0.064	0.000
y	-0.064	9.156	0.000
z	0.000	0.000	3.588

<r²>	110.671
(<r²>)^1/2	10.520

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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