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	hartrees
Energy at 0K	-306.546883
Energy at 298.15K	-306.553502
Nuclear repulsion energy	227.408156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3130	5.97
2	A	3189	3082	5.13
3	A	3165	3058	22.31
4	A	3148	3042	6.99
5	A	3127	3022	27.14
6	A	3057	2954	32.29
7	A	1794	1733	189.65
8	A	1699	1642	28.88
9	A	1516	1465	8.72
10	A	1502	1451	8.90
11	A	1486	1435	19.72
12	A	1444	1396	65.80
13	A	1335	1290	57.46
14	A	1230	1189	217.67
15	A	1208	1167	214.32
16	A	1184	1144	0.62
17	A	1089	1052	2.02
18	A	1028	993	31.83
19	A	1025	990	17.74
20	A	995	961	21.79
21	A	872	843	10.97
22	A	828	800	30.79
23	A	671	649	4.72
24	A	532	514	0.00
25	A	474	458	1.58
26	A	341	329	16.47
27	A	222	215	3.94
28	A	203	196	4.33
29	A	133	129	0.13
30	A	101	97	3.40

Atom	x (Å)	y (Å)	z (Å)
H1	3.026	-0.906	-0.001
H2	2.429	0.530	0.888
H3	2.428	0.531	-0.887
C4	2.305	-0.092	-0.000
O5	1.014	-0.720	0.000
O6	0.059	1.325	-0.000
C7	-0.044	0.122	-0.000
H8	-1.237	-1.725	-0.000
C9	-1.317	-0.643	-0.000
H10	-3.428	-0.561	-0.000
H11	-2.535	1.067	0.000
C12	-2.490	-0.017	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7911	1.7912	1.0875	2.0203	3.7120	3.2376	4.3408	4.3506	6.4631	5.9010	5.5875
H2	1.7911		1.7752	1.0908	2.0858	2.6522	2.6587	4.3942	4.0239	6.0230	5.0712	5.0281
H3	1.7912	1.7752		1.0908	2.0858	2.6511	2.6581	4.3939	4.0235	6.0225	5.0705	5.0275
C4	1.0875	1.0908	1.0908		1.4357	2.6555	2.3590	3.9005	3.6637	5.7523	4.9774	4.7960
O5	2.0203	2.0858	2.0858	1.4357		2.2571	1.3524	2.4653	2.3322	4.4450	3.9741	3.5744
O6	3.7120	2.6522	2.6511	2.6555	2.2571		1.2077	3.3143	2.4019	3.9647	2.6075	2.8812
C7	3.2376	2.6587	2.6581	2.3590	1.3524	1.2077		2.1987	1.4850	3.4520	2.6645	2.4501
H8	4.3408	4.3942	4.3939	3.9005	2.4653	3.3143	2.1987		1.0845	2.4810	3.0795	2.1189
C9	4.3506	4.0239	4.0235	3.6637	2.3322	2.4019	1.4850	1.0845		2.1128	2.1004	1.3305
H10	6.4631	6.0230	6.0225	5.7523	4.4450	3.9647	3.4520	2.4810	2.1128		1.8569	1.0842
H11	5.9010	5.0712	5.0705	4.9774	3.9741	2.6075	2.6645	3.0795	2.1004	1.8569		1.0848
C12	5.5875	5.0281	5.0275	4.7960	3.5744	2.8812	2.4501	2.1189	1.3305	1.0842	1.0848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.624	H1	C4	H3	110.626
H1	C4	O5	105.562	H2	C4	H3	108.914
H2	C4	O5	110.548	H3	C4	O5	110.548
C4	O5	C7	115.544	O5	C7	O6	123.590
O5	C7	C9	110.468	O6	C7	C9	125.942
C7	C9	H8	116.807	C7	C9	C12	120.865
H8	C9	C12	122.328	C9	C12	H10	121.751
C9	C12	H11	120.490	H10	C12	H11	117.759

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.218	0.099
2	H	0.222	0.080
3	H	0.222	0.080
4	C	-0.439	-0.045
5	O	-0.318	-0.400
6	O	-0.352	-0.537
7	C	0.425	0.851
8	H	0.213	0.181
9	C	-0.281	-0.397
10	H	0.218	0.168
11	H	0.231	0.143
12	C	-0.360	-0.224

	x	y	z	Total
	0.134	-1.507	-0.000	1.513
CHELPG
AIM
ESP	0.127	-1.517	-0.000	1.522

	x	y	z
x	10.934	-0.510	-0.001
y	-0.510	6.985	0.001
z	-0.001	0.001	4.330

<r²>	177.710
(<r²>)^1/2	13.331

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

using model chemistry: B3LYP/6-311G*

States and conformations

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