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	hartrees
Energy at 0K	-306.126581
Energy at 298.15K	-306.133023
Nuclear repulsion energy	225.558983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3159	2.26
2	A	3134	3098	4.04
3	A	3115	3079	12.47
4	A	3097	3062	3.76
5	A	3075	3039	15.82
6	A	2994	2960	30.90
7	A	1728	1708	187.22
8	A	1649	1630	20.83
9	A	1448	1432	8.40
10	A	1434	1418	10.00
11	A	1418	1401	26.28
12	A	1388	1372	53.02
13	A	1287	1272	54.98
14	A	1177	1164	264.09
15	A	1157	1144	88.32
16	A	1129	1117	0.23
17	A	1047	1035	3.30
18	A	998	986	14.37
19	A	987	976	32.13
20	A	954	944	24.58
21	A	840	830	11.42
22	A	794	785	23.23
23	A	643	636	4.02
24	A	510	504	0.11
25	A	461	456	1.45
26	A	325	321	14.40
27	A	212	210	4.76
28	A	201	199	4.70
29	A	123	122	0.11
30	A	98	97	3.43

Atom	x (Å)	y (Å)	z (Å)
H1	-3.047	-0.908	-0.002
H2	-2.429	0.541	-0.895
H3	-2.431	0.538	0.897
C4	-2.314	-0.090	-0.000
O5	-1.021	-0.735	0.000
O6	-0.065	1.342	-0.000
C7	0.046	0.120	0.000
H8	1.239	-1.738	-0.000
C9	1.320	-0.647	-0.000
H10	3.449	-0.572	-0.000
H11	2.552	1.078	0.000
C12	2.508	-0.016	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8105	1.8104	1.0975	2.0329	3.7350	3.2593	4.3658	4.3743	6.5043	5.9406	5.6259
H2	1.8105		1.7921	1.1013	2.1004	2.6513	2.6657	4.4106	4.0330	6.0491	5.0894	5.0484
H3	1.8104	1.7921		1.1013	2.1004	2.6548	2.6676	4.4107	4.0342	6.0505	5.0919	5.0502
C4	1.0975	1.1013	1.1013		1.4449	2.6665	2.3700	3.9171	3.6764	5.7834	5.0048	4.8229
O5	2.0329	2.1004	2.1004	1.4449		2.2864	1.3677	2.4731	2.3426	4.4731	4.0069	3.6017
O6	3.7350	2.6513	2.6548	2.6665	2.2864		1.2271	3.3450	2.4235	4.0017	2.6307	2.9096
C7	3.2593	2.6657	2.6676	2.3700	1.3677	1.2271		2.2081	1.4864	3.4723	2.6827	2.4654
H8	4.3658	4.4106	4.4107	3.9171	2.4731	3.3450	2.2081		1.0944	2.4983	3.1070	2.1391
C9	4.3743	4.0330	4.0342	3.6764	2.3426	2.4235	1.4864	1.0944		2.1305	2.1197	1.3453
H10	6.5043	6.0491	6.0505	5.7834	4.4731	4.0017	3.4723	2.4983	2.1305		1.8780	1.0931
H11	5.9406	5.0894	5.0919	5.0048	4.0069	2.6307	2.6827	3.1070	2.1197	1.8780		1.0947
C12	5.6259	5.0484	5.0502	4.8229	3.6017	2.9096	2.4654	2.1391	1.3453	1.0931	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.850	H1	C4	H3	110.841
H1	C4	O5	105.365	H2	C4	H3	108.901
H2	C4	O5	110.433	H3	C4	O5	110.428
C4	O5	C7	114.814	O5	C7	O6	123.473
O5	C7	C9	110.257	O6	C7	C9	126.270
C7	C9	H8	116.840	C7	C9	C12	120.986
H8	C9	C12	122.175	C9	C12	H10	121.442
C9	C12	H11	120.274	H10	C12	H11	118.283

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

using model chemistry: PBEPBE/6-31+G**

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	0.169
2	H	0.184
3	H	0.184
4	C	-0.256
5	O	-0.232
6	O	-0.455
7	C	0.059
8	H	0.161
9	C	0.234
10	H	0.162
11	H	0.186
12	C	-0.396

	x	y	z	Total
	-0.144	-1.552	-0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	12.366	0.518	-0.000
y	0.518	8.092	0.000
z	-0.000	0.000	5.618

<r²>	180.040
(<r²>)^1/2	13.418

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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