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	hartrees
Energy at 0K	-306.429333
Energy at 298.15K	-306.435977
Nuclear repulsion energy	227.791126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3148	1.44
2	A	3228	3094	2.85
3	A	3201	3067	13.67
4	A	3179	3046	4.21
5	A	3165	3033	16.66
6	A	3077	2948	31.42
7	A	1806	1730	205.17
8	A	1718	1646	26.81
9	A	1473	1411	7.97
10	A	1462	1401	9.78
11	A	1457	1396	63.73
12	A	1425	1365	64.93
13	A	1331	1275	104.16
14	A	1239	1188	324.55
15	A	1201	1151	16.58
16	A	1167	1119	0.67
17	A	1075	1030	3.46
18	A	1054	1010	13.26
19	A	1023	980	50.71
20	A	1019	976	0.04
21	A	878	841	9.39
22	A	838	804	25.80
23	A	670	642	5.99
24	A	531	509	0.07
25	A	476	456	1.80
26	A	338	324	16.01
27	A	220	211	4.51
28	A	201	193	4.13
29	A	136	130	0.36
30	A	98	94	2.93

Atom	x (Å)	y (Å)	z (Å)
H1	3.026	-0.896	-0.001
H2	2.408	0.539	0.892
H3	2.407	0.540	-0.891
C4	2.292	-0.086	0.000
O5	1.014	-0.724	0.000
O6	0.065	1.319	-0.000
C7	-0.041	0.114	-0.000
H8	-1.242	-1.730	-0.001
C9	-1.313	-0.644	-0.000
H10	-3.427	-0.554	0.000
H11	-2.521	1.081	0.001
C12	-2.486	-0.008	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7992	1.7993	1.0921	2.0192	3.6972	3.2283	4.3485	4.3460	6.4621	5.8881	5.5824
H2	1.7992		1.7833	1.0956	2.0820	2.6256	2.6409	4.3898	4.0053	6.0037	5.0381	5.0045
H3	1.7993	1.7833		1.0956	2.0820	2.6237	2.6397	4.3893	4.0044	6.0028	5.0369	5.0035
C4	1.0921	1.0956	1.0956		1.4287	2.6335	2.3417	3.8980	3.6482	5.7388	4.9526	4.7787
O5	2.0192	2.0820	2.0820	1.4287		2.2527	1.3468	2.4701	2.3282	4.4444	3.9688	3.5721
O6	3.6972	2.6256	2.6237	2.6335	2.2527		1.2104	3.3183	2.3988	3.9636	2.5971	2.8759
C7	3.2283	2.6409	2.6397	2.3417	1.3468	1.2104		2.2008	1.4807	3.4518	2.6619	2.4480
H8	4.3485	4.3898	4.3893	3.8980	2.4701	3.3183	2.2008		1.0890	2.4819	3.0886	2.1246
C9	4.3460	4.0053	4.0044	3.6482	2.3282	2.3988	1.4807	1.0890		2.1163	2.1056	1.3340
H10	6.4621	6.0037	6.0028	5.7388	4.4444	3.9636	3.4518	2.4819	2.1163		1.8698	1.0886
H11	5.8881	5.0381	5.0369	4.9526	3.9688	2.5971	2.6619	3.0886	2.1056	1.8698		1.0896
C12	5.5824	5.0045	5.0035	4.7787	3.5721	2.8759	2.4480	2.1246	1.3340	1.0886	1.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.656	H1	C4	H3	110.661
H1	C4	O5	105.674	H2	C4	H3	108.951
H2	C4	O5	110.439	H3	C4	O5	110.437
C4	O5	C7	115.034	O5	C7	O6	123.425
O5	C7	C9	110.770	O6	C7	C9	125.804
C7	C9	H8	117.027	C7	C9	C12	120.765
H8	C9	C12	122.207	C9	C12	H10	121.417
C9	C12	H11	120.304	H10	C12	H11	118.278

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

using model chemistry: mPW1PW91/aug-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	-0.289
2	H	-0.079
3	H	-0.079
4	C	0.767
5	O	-0.525
6	O	-0.562
7	C	0.437
8	H	-0.628
9	C	1.322
10	H	-0.355
11	H	-0.358
12	C	0.348

	x	y	z	Total
	0.034	-1.614	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	12.115	-0.384	-0.000
y	-0.384	8.052	0.000
z	-0.000	0.000	6.064

<r²>	176.921
(<r²>)^1/2	13.301

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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