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	hartrees
Energy at 0K	-266.853749
Energy at 298.15K	-266.858261
Nuclear repulsion energy	161.297734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3527	43.01
2	A'	3199	3153	4.89
3	A'	3146	3101	2.40
4	A'	3108	3064	4.69
5	A'	1768	1743	251.58
6	A'	1654	1631	11.45
7	A'	1421	1400	28.34
8	A'	1342	1323	40.51
9	A'	1279	1260	1.11
10	A'	1182	1165	159.70
11	A'	1007	992	78.37
12	A'	820	808	5.83
13	A'	562	554	39.97
14	A'	515	507	7.21
15	A'	271	267	0.77
16	A"	1001	986	19.29
17	A"	944	931	30.56
18	A"	798	787	36.63
19	A"	614	605	88.07
20	A"	463	457	7.88
21	A"	102	100	0.14

Atom	x (Å)	y (Å)
O1	1.349	0.334
H2	1.752	1.232
O3	-0.473	1.699
C4	0.000	0.568
C5	-0.813	-0.672
H6	-1.891	-0.488
C7	-0.303	-1.916
H8	0.777	-2.089
H9	-0.953	-2.796

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9846	2.2760	1.3690	2.3841	3.3430	2.7912	2.4893	3.8858
H2	0.9846		2.2734	1.8740	3.1944	4.0296	3.7597	3.4610	4.8528
O3	2.2760	2.2734		1.2256	2.3949	2.6071	3.6188	3.9884	4.5209
C4	1.3690	1.8740	1.2256		1.4824	2.1664	2.5024	2.7680	3.4969
C5	2.3841	3.1944	2.3949	1.4824		1.0942	1.3445	2.1296	2.1293
H6	3.3430	4.0296	2.6071	2.1664	1.0942		2.1356	3.1116	2.4915
C7	2.7912	3.7597	3.6188	2.5024	1.3445	2.1356		1.0939	1.0945
H8	2.4893	3.4610	3.9884	2.7680	2.1296	3.1116	1.0939		1.8695
H9	3.8858	4.8528	4.5209	3.4969	2.1293	2.4915	1.0945	1.8695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.522	O1	C4	C5	113.404
H2	O1	C4	104.358	O3	C4	C5	124.074
C4	C5	H6	113.596	C4	C5	C7	124.479
C5	C7	H8	121.361	C5	C7	H9	121.280
H6	C5	C7	121.925	H8	C7	H9	117.359

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

using model chemistry: PBEPBE/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	-0.543
2	H	0.401
3	O	-0.439
4	C	0.510
5	C	-0.123
6	H	0.169
7	C	-0.331
8	H	0.187
9	H	0.170

	x	y	z	Total
	0.841	-1.699	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	5.748	-0.055	0.000
y	-0.055	8.430	0.000
z	0.000	0.000	2.363

<r²>	110.960
(<r²>)^1/2	10.534

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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