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	hartrees
Energy at 0K	-267.203684
Energy at 298.15K
Nuclear repulsion energy	161.286548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3593	52.01
2	A'	3162	3152	4.48
3	A'	3113	3103	2.56
4	A'	3076	3066	5.59
5	A'	1708	1703	276.74
6	A'	1624	1620	15.58
7	A'	1413	1409	15.07
8	A'	1312	1308	31.56
9	A'	1284	1280	2.83
10	A'	1157	1154	147.19
11	A'	995	992	113.73
12	A'	796	794	5.38
13	A'	565	563	37.06
14	A'	516	514	5.97
15	A'	275	274	0.73
16	A"	1006	1003	17.93
17	A"	969	966	30.06
18	A"	806	804	30.08
19	A"	591	589	77.96
20	A"	467	466	10.57
21	A"	103	103	0.01

Atom	x (Å)	y (Å)
O1	1.358	0.342
H2	1.771	1.229
O3	-0.475	1.693
C4	0.000	0.569
C5	-0.811	-0.675
H6	-1.883	-0.489
C7	-0.313	-1.917
H8	0.759	-2.101
H9	-0.969	-2.785

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9785	2.2768	1.3766	2.3952	3.3453	2.8100	2.5154	3.8979
H2	0.9785		2.2939	1.8905	3.2081	4.0377	3.7739	3.4804	4.8602
O3	2.2768	2.2939		1.2205	2.3913	2.5965	3.6139	3.9893	4.5049
C4	1.3766	1.8905	1.2205		1.4844	2.1594	2.5056	2.7753	3.4908
C5	2.3952	3.2081	2.3913	1.4844		1.0878	1.3387	2.1206	2.1161
H6	3.3453	4.0377	2.5965	2.1594	1.0878		2.1225	3.0943	2.4709
C7	2.8100	3.7739	3.6139	2.5056	1.3387	2.1225		1.0870	1.0879
H8	2.5154	3.4804	3.9893	2.7753	2.1206	3.0943	1.0870		1.8583
H9	3.8979	4.8602	4.5049	3.4908	2.1161	2.4709	1.0879	1.8583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.379	O1	C4	C5	113.635
H2	O1	C4	105.534	O3	C4	C5	123.985
C4	C5	H6	113.275	C4	C5	C7	125.049
C5	C7	H8	121.562	C5	C7	H9	121.040
H6	C5	C7	121.676	H8	C7	H9	117.398

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

using model chemistry: BLYP/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	-0.248
2	H	0.205
3	O	-0.296
4	C	0.277
5	C	-0.099
6	H	0.124
7	C	-0.198
8	H	0.122
9	H	0.112

	x	y	z	Total
	0.788	-1.855	0.000	2.016
CHELPG
AIM
ESP

<r²>	111.735
(<r²>)^1/2	10.570

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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