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	hartrees
Energy at 0K	-267.081500
Energy at 298.15K	-267.086156
Nuclear repulsion energy	163.000024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3648	71.90
2	A'	3263	3137	2.88
3	A'	3212	3088	1.90
4	A'	3168	3045	3.53
5	A'	1835	1764	297.09
6	A'	1699	1634	10.41
7	A'	1448	1392	41.99
8	A'	1379	1326	47.67
9	A'	1303	1252	0.98
10	A'	1213	1166	164.97
11	A'	1033	993	63.11
12	A'	844	812	8.20
13	A'	583	560	42.88
14	A'	531	510	6.39
15	A'	277	266	0.86
16	A"	1041	1001	15.89
17	A"	1001	962	27.68
18	A"	848	815	35.25
19	A"	617	593	83.34
20	A"	486	467	10.35
21	A"	107	103	0.03

Atom	x (Å)	y (Å)
O1	1.332	0.344
H2	1.739	1.220
O3	-0.473	1.677
C4	0.000	0.566
C5	-0.804	-0.673
H6	-1.874	-0.493
C7	-0.292	-1.901
H8	0.780	-2.065
H9	-0.931	-2.778

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9669	2.2438	1.3500	2.3652	3.3129	2.7704	2.4711	3.8558
H2	0.9669		2.2593	1.8582	3.1707	3.9989	3.7242	3.4226	4.8085
O3	2.2438	2.2593		1.2071	2.3728	2.5823	3.5823	3.9462	4.4787
C4	1.3500	1.8582	1.2071		1.4772	2.1526	2.4845	2.7446	3.4720
C5	2.3652	3.1707	2.3728	1.4772		1.0851	1.3305	2.1090	2.1095
H6	3.3129	3.9989	2.5823	2.1526	1.0851		2.1180	3.0851	2.4728
C7	2.7704	3.7242	3.5823	2.4845	1.3305	2.1180		1.0848	1.0855
H8	2.4711	3.4226	3.9462	2.7446	2.1090	3.0851	1.0848		1.8540
H9	3.8558	4.8085	4.4787	3.4720	2.1095	2.4728	1.0855	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.581	O1	C4	C5	113.487
H2	O1	C4	105.454	O3	C4	C5	123.932
C4	C5	H6	113.416	C4	C5	C7	124.397
C5	C7	H8	121.327	C5	C7	H9	121.319
H6	C5	C7	122.187	H8	C7	H9	117.354

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.404
2	H	0.317
3	O	-0.372
4	C	0.444
5	C	-0.133
6	H	0.154
7	C	-0.335
8	H	0.171
9	H	0.158

	x	y	z	Total
	0.881	-1.786	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	5.778	-0.109	0.002
y	-0.109	8.340	-0.003
z	0.002	-0.003	2.978

<r²>	109.093
(<r²>)^1/2	10.445

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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