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	hartrees
Energy at 0K	-306.474968
Energy at 298.15K	-306.481459
HF Energy	-306.474968
Nuclear repulsion energy	228.303156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3125	1.59
2	A	3224	3079	2.31
3	A	3193	3050	14.62
4	A	3175	3032	3.56
5	A	3154	3012	18.61
6	A	3076	2937	28.13
7	A	1827	1745	223.87
8	A	1730	1652	27.83
9	A	1497	1430	6.60
10	A	1492	1424	9.64
11	A	1488	1421	36.58
12	A	1446	1381	79.58
13	A	1347	1286	116.90
14	A	1256	1200	363.92
15	A	1219	1164	20.49
16	A	1183	1130	0.68
17	A	1093	1044	1.89
18	A	1054	1007	14.48
19	A	1023	977	0.01
20	A	1019	973	58.26
21	A	886	846	12.14
22	A	838	800	32.33
23	A	679	648	4.49
24	A	524	500	0.01
25	A	481	460	1.65
26	A	349	333	15.95
27	A	226	216	4.61
28	A	189	180	5.25
29	A	78	75	2.86
30	A	64	61	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-3.022	-0.899	-0.002
H2	-2.417	0.534	-0.887
H3	-2.418	0.531	0.888
C4	-2.298	-0.089	-0.000
O5	-1.011	-0.717	-0.000
O6	-0.062	1.315	0.000
C7	0.045	0.115	0.000
H8	1.245	-1.722	-0.000
C9	1.317	-0.642	-0.000
H10	3.417	-0.551	-0.000
H11	2.514	1.074	0.000
C12	2.480	-0.009	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7891	1.7891	1.0866	2.0190	3.6961	3.2305	4.3456	4.3470	6.4487	5.8770	5.5736
H2	1.7891		1.7748	1.0896	2.0798	2.6345	2.6501	4.3911	4.0141	5.9999	5.0390	5.0061
H3	1.7891	1.7748		1.0896	2.0798	2.6370	2.6513	4.3912	4.0150	6.0012	5.0410	5.0076
C4	1.0866	1.0896	1.0896		1.4320	2.6398	2.3520	3.9013	3.6575	5.7340	4.9505	4.7789
O5	2.0190	2.0798	2.0798	1.4320		2.2427	1.3448	2.4699	2.3298	4.4317	3.9541	3.5624
O6	3.6961	2.6345	2.6370	2.6398	2.2427		1.2046	3.3064	2.3948	3.9485	2.5877	2.8669
C7	3.2305	2.6501	2.6513	2.3520	1.3448	1.2046		2.1943	1.4807	3.4374	2.6485	2.4383
H8	4.3456	4.3911	4.3912	3.9013	2.4699	3.3064	2.1943		1.0821	2.4678	3.0703	2.1115
C9	4.3470	4.0141	4.0150	3.6575	2.3298	2.3948	1.4807	1.0821		2.1020	2.0921	1.3239
H10	6.4487	5.9999	6.0012	5.7340	4.4317	3.9485	3.4374	2.4678	2.1020		1.8591	1.0824
H11	5.8770	5.0390	5.0410	4.9505	3.9541	2.5877	2.6485	3.0703	2.0921	1.8591		1.0837
C12	5.5736	5.0061	5.0076	4.7789	3.5624	2.8669	2.4383	2.1115	1.3239	1.0824	1.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.601	H1	C4	H3	110.594
H1	C4	O5	105.757	H2	C4	H3	109.064
H2	C4	O5	110.402	H3	C4	O5	110.397
C4	O5	C7	115.743	O5	C7	O6	123.111
O5	C7	C9	110.998	O6	C7	C9	125.891
C7	C9	H8	116.933	C7	C9	C12	120.672
H8	C9	C12	122.395	C9	C12	H10	121.416
C9	C12	H11	120.347	H10	C12	H11	118.237

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

using model chemistry: wB97X-D/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	H	0.134
2	H	0.135
3	H	0.135
4	C	-0.189
5	O	-0.203
6	O	-0.343
7	C	0.275
8	H	0.166
9	C	-0.185
10	H	0.138
11	H	0.163
12	C	-0.227

	x	y	z	Total
	-0.132	-1.569	-0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	10.911	0.605	-0.001
y	0.605	7.433	-0.000
z	-0.001	-0.000	5.185

<r²>	176.516
(<r²>)^1/2	13.286

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

using model chemistry: wB97X-D/TZVP

States and conformations

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