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	hartrees
Energy at 0K	-267.269435
Energy at 298.15K	-267.274080
HF Energy	-267.269435
Nuclear repulsion energy	162.667793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3625	77.27
2	A'	3245	3133	2.45
3	A'	3197	3087	1.28
4	A'	3154	3045	3.87
5	A'	1794	1732	361.70
6	A'	1686	1628	15.03
7	A'	1451	1401	23.52
8	A'	1360	1313	58.72
9	A'	1320	1274	2.19
10	A'	1202	1160	170.14
11	A'	1036	1000	102.72
12	A'	832	803	7.25
13	A'	588	568	40.20
14	A'	537	518	6.83
15	A'	283	274	0.90
16	A"	1028	992	22.55
17	A"	1011	976	37.06
18	A"	830	801	38.74
19	A"	588	567	93.07
20	A"	481	464	17.42
21	A"	104	101	0.07

Atom	x (Å)	y (Å)
O1	1.341	0.347
H2	1.765	1.220
O3	-0.472	1.677
C4	0.000	0.563
C5	-0.808	-0.673
H6	-1.876	-0.494
C7	-0.301	-1.902
H8	0.767	-2.073
H9	-0.947	-2.771

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9701	2.2480	1.3579	2.3788	3.3248	2.7844	2.4873	3.8671
H2	0.9701		2.2827	1.8826	3.1941	4.0239	3.7431	3.4406	4.8246
O3	2.2480	2.2827		1.2092	2.3738	2.5856	3.5826	3.9495	4.4732
C4	1.3579	1.8826	1.2092		1.4774	2.1537	2.4837	2.7461	3.4665
C5	2.3788	3.1941	2.3738	1.4774		1.0825	1.3293	2.1079	2.1027
H6	3.3248	4.0239	2.5856	2.1537	1.0825		2.1121	3.0789	2.4592
C7	2.7844	3.7431	3.5826	2.4837	1.3293	2.1121		1.0822	1.0827
H8	2.4873	3.4406	3.9495	2.7461	2.1079	3.0789	1.0822		1.8505
H9	3.8671	4.8246	4.4732	3.4665	2.1027	2.4592	1.0827	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.145	O1	C4	C5	114.004
H2	O1	C4	106.745	O3	C4	C5	123.851
C4	C5	H6	113.672	C4	C5	C7	124.396
C5	C7	H8	121.546	C5	C7	H9	120.985
H6	C5	C7	121.932	H8	C7	H9	117.469

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

using model chemistry: B3LYP/TZVP

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	-0.294
2	H	0.292
3	O	-0.316
4	C	0.237
5	C	-0.164
6	H	0.159
7	C	-0.194
8	H	0.151
9	H	0.129

	x	y	z	Total
	0.871	-1.981	0.000	2.164
CHELPG
AIM
ESP

	x	y	z
x	6.021	-0.341	0.000
y	-0.341	8.939	0.000
z	0.000	0.000	3.636

<r²>	110.243
(<r²>)^1/2	10.500

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

using model chemistry: B3LYP/TZVP

States and conformations

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