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	hartrees
Energy at 0K	-306.399281
Energy at 298.15K	-306.405793
HF Energy	-306.399281
Nuclear repulsion energy	226.598687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3145	4.82
2	A	3133	3089	5.92
3	A	3105	3062	19.49
4	A	3096	3053	6.84
5	A	3068	3025	23.69
6	A	2996	2954	34.23
7	A	1734	1709	167.17
8	A	1649	1626	22.64
9	A	1468	1447	6.66
10	A	1453	1433	7.35
11	A	1438	1418	17.07
12	A	1409	1389	48.92
13	A	1303	1285	28.29
14	A	1184	1167	64.31
15	A	1158	1142	346.04
16	A	1146	1130	0.62
17	A	1062	1047	1.21
18	A	1004	990	24.32
19	A	984	970	22.74
20	A	971	957	18.87
21	A	839	827	10.45
22	A	806	794	22.30
23	A	649	640	4.45
24	A	513	506	0.02
25	A	466	459	1.57
26	A	336	331	14.47
27	A	218	215	3.92
28	A	195	192	3.64
29	A	134	132	0.33
30	A	89	88	2.69

Atom	x (Å)	y (Å)	z (Å)
H1	-3.035	-0.908	-0.000
H2	-2.429	0.532	-0.889
H3	-2.429	0.531	0.890
C4	-2.311	-0.093	0.000
O5	-1.015	-0.730	-0.000
O6	-0.063	1.335	-0.000
C7	0.045	0.126	-0.001
H8	1.235	-1.723	-0.000
C9	1.317	-0.640	-0.000
H10	3.431	-0.577	0.001
H11	2.549	1.065	0.000
C12	2.499	-0.020	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7970	1.7970	1.0900	2.0274	3.7236	3.2494	4.3477	4.3600	6.4741	5.9225	5.6042
H2	1.7970		1.7794	1.0934	2.0926	2.6524	2.6601	4.3936	4.0242	6.0294	5.0851	5.0374
H3	1.7970	1.7794		1.0934	2.0926	2.6530	2.6607	4.3934	4.0242	6.0292	5.0852	5.0373
C4	1.0900	1.0934	1.0934		1.4430	2.6634	2.3662	3.9028	3.6684	5.7615	4.9960	4.8097
O5	2.0274	2.0926	2.0926	1.4430		2.2740	1.3632	2.4605	2.3339	4.4486	3.9909	3.5848
O6	3.7236	2.6524	2.6530	2.6634	2.2740		1.2136	3.3228	2.4096	3.9822	2.6259	2.8978
C7	3.2494	2.6601	2.6607	2.3662	1.3632	1.2136		2.1997	1.4847	3.4574	2.6740	2.4575
H8	4.3477	4.3936	4.3934	3.9028	2.4605	3.3228	2.1997		1.0861	2.4766	3.0825	2.1204
C9	4.3600	4.0242	4.0242	3.6684	2.3339	2.4096	1.4847	1.0861		2.1148	2.1041	1.3346
H10	6.4741	6.0294	6.0292	5.7615	4.4486	3.9822	3.4574	2.4766	2.1148		1.8632	1.0855
H11	5.9225	5.0851	5.0852	4.9960	3.9909	2.6259	2.6740	3.0825	2.1041	1.8632		1.0865
C12	5.6042	5.0374	5.0373	4.8097	3.5848	2.8978	2.4575	2.1204	1.3346	1.0855	1.0865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.671	H1	C4	H3	110.666
H1	C4	O5	105.736	H2	C4	H3	108.827
H2	C4	O5	110.465	H3	C4	O5	110.461
C4	O5	C7	115.622	O5	C7	O6	123.635
O5	C7	C9	110.403	O6	C7	C9	125.963
C7	C9	H8	116.925	C7	C9	C12	121.027
H8	C9	C12	122.047	C9	C12	H10	121.619
C9	C12	H11	120.219	H10	C12	H11	118.161

All results from a given calculation for C₄H₆O₂ (2-Propenoic acid, methyl ester)

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	H	0.096
2	H	0.087
3	H	0.087
4	C	-0.083
5	O	-0.208
6	O	-0.308
7	C	0.292
8	H	0.121
9	C	-0.123
10	H	0.114
11	H	0.123
12	C	-0.196

	x	y	z	Total
	-0.138	-1.533	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	12.257	0.410	0.000
y	0.410	7.693	0.000
z	0.000	0.000	5.202

<r²>	178.583
(<r²>)^1/2	13.364

All results from a given calculation for C4H6O2 (2-Propenoic acid, methyl ester)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O₂ (2-Propenoic acid, methyl ester)