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	hartrees
Energy at 0K	-306.385701
Energy at 298.15K	-306.392123
HF Energy	-306.385701
Nuclear repulsion energy	227.712618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3135	2.17
2	A	3238	3085	2.98
3	A	3208	3056	14.96
4	A	3191	3040	4.45
5	A	3171	3021	17.68
6	A	3085	2938	32.69
7	A	1832	1745	232.11
8	A	1735	1653	28.81
9	A	1498	1427	9.33
10	A	1496	1425	9.95
11	A	1489	1419	44.10
12	A	1447	1378	88.77
13	A	1349	1285	156.80
14	A	1266	1206	319.47
15	A	1216	1158	12.99
16	A	1182	1126	0.91
17	A	1090	1039	3.23
18	A	1060	1010	13.69
19	A	1021	972	0.58
20	A	1017	968	62.45
21	A	887	845	11.75
22	A	838	798	31.56
23	A	675	643	5.44
24	A	525	500	0.04
25	A	479	456	1.67
26	A	344	327	16.24
27	A	222	212	5.10
28	A	191	182	5.69
29	A	82	78	3.01
30	A	31	29	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-3.028	-0.900	-0.002
H2	-2.417	0.535	-0.889
H3	-2.419	0.532	0.891
C4	-2.302	-0.088	-0.000
O5	-1.015	-0.719	-0.000
O6	-0.063	1.320	0.000
C7	0.045	0.114	0.000
H8	1.246	-1.728	-0.000
C9	1.319	-0.646	0.000
H10	3.428	-0.550	-0.000
H11	2.521	1.077	-0.000
C12	2.488	-0.009	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7945	1.7944	1.0890	2.0207	3.7042	3.2353	4.3531	4.3541	6.4650	5.8904	5.5874
H2	1.7945		1.7799	1.0918	2.0805	2.6361	2.6512	4.3967	4.0179	6.0109	5.0465	5.0146
H3	1.7944	1.7799		1.0918	2.0804	2.6388	2.6525	4.3968	4.0188	6.0122	5.0486	5.0161
C4	1.0890	1.0918	1.0918		1.4332	2.6454	2.3555	3.9088	3.6638	5.7486	4.9618	4.7909
O5	2.0207	2.0805	2.0804	1.4332		2.2506	1.3477	2.4761	2.3353	4.4462	3.9660	3.5746
O6	3.7042	2.6361	2.6388	2.6454	2.2506		1.2116	3.3177	2.4034	3.9605	2.5952	2.8764
C7	3.2353	2.6512	2.6525	2.3555	1.3477	1.2116		2.1990	1.4835	3.4477	2.6570	2.4465
H8	4.3531	4.3967	4.3968	3.9088	2.4761	3.3177	2.1990		1.0847	2.4796	3.0816	2.1215
C9	4.3541	4.0179	4.0188	3.6638	2.3353	2.4034	1.4835	1.0847		2.1111	2.1009	1.3316
H10	6.4650	6.0109	6.0122	5.7486	4.4462	3.9605	3.4477	2.4796	2.1111		1.8632	1.0848
H11	5.8904	5.0465	5.0486	4.9618	3.9660	2.5952	2.6570	3.0816	2.1009	1.8632		1.0862
C12	5.5874	5.0146	5.0161	4.7909	3.5746	2.8764	2.4465	2.1215	1.3316	1.0848	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.745	H1	C4	H3	110.737
H1	C4	O5	105.672	H2	C4	H3	109.194
H2	C4	O5	110.231	H3	C4	O5	110.227
C4	O5	C7	115.741	O5	C7	O6	123.054
O5	C7	C9	111.050	O6	C7	C9	125.896
C7	C9	H8	116.938	C7	C9	C12	120.598
H8	C9	C12	122.464	C9	C12	H10	121.434
C9	C12	H11	120.330	H10	C12	H11	118.236

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.162
2	H	0.173
3	H	0.173
4	C	-0.189
5	O	-0.308
6	O	-0.502
7	C	0.223
8	H	0.174
9	C	0.083
10	H	0.164
11	H	0.189
12	C	-0.343

	x	y	z	Total
	-0.112	-1.609	-0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	11.060	0.590	-0.001
y	0.590	7.623	0.000
z	-0.001	0.000	5.377

<r²>	177.181
(<r²>)^1/2	13.311

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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