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	hartrees
Energy at 0K	-306.421299
Energy at 298.15K	-306.427931
Nuclear repulsion energy	228.034016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3130	4.59
2	A	3200	3080	4.79
3	A	3177	3059	20.35
4	A	3155	3038	6.69
5	A	3139	3022	24.84
6	A	3062	2948	31.80
7	A	1814	1746	196.01
8	A	1709	1645	27.55
9	A	1512	1456	9.28
10	A	1498	1442	9.78
11	A	1483	1428	26.62
12	A	1439	1385	74.09
13	A	1336	1286	85.50
14	A	1239	1193	302.35
15	A	1213	1168	82.98
16	A	1185	1141	0.41
17	A	1085	1045	2.54
18	A	1046	1007	14.81
19	A	1027	989	32.54
20	A	993	956	23.57
21	A	880	847	11.03
22	A	832	801	31.46
23	A	673	648	4.65
24	A	532	512	0.03
25	A	476	458	1.50
26	A	340	327	16.71
27	A	221	213	3.93
28	A	204	197	4.39
29	A	137	132	0.16
30	A	100	97	3.43

Atom	x (Å)	y (Å)	z (Å)
H1	3.020	-0.899	-0.000
H2	2.414	0.534	0.888
H3	2.414	0.534	-0.888
C4	2.293	-0.089	0.000
O5	1.012	-0.720	0.000
O6	0.062	1.321	-0.000
C7	-0.042	0.119	-0.000
H8	-1.236	-1.727	-0.000
C9	-1.312	-0.644	-0.000
H10	-3.423	-0.553	0.000
H11	-2.521	1.073	0.000
C12	-2.482	-0.012	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7914	1.7914	1.0881	2.0156	3.6984	3.2264	4.3357	4.3393	6.4517	5.8810	5.5730
H2	1.7914		1.7755	1.0915	2.0804	2.6350	2.6447	4.3848	4.0078	6.0037	5.0434	5.0065
H3	1.7914	1.7755		1.0915	2.0804	2.6345	2.6444	4.3847	4.0076	6.0034	5.0431	5.0063
C4	1.0881	1.0915	1.0915		1.4281	2.6396	2.3443	3.8908	3.6477	5.7348	4.9523	4.7762
O5	2.0156	2.0804	2.0804	1.4281		2.2514	1.3472	2.4633	2.3254	4.4380	3.9619	3.5654
O6	3.6984	2.6350	2.6345	2.6396	2.2514		1.2063	3.3120	2.3971	3.9564	2.5944	2.8720
C7	3.2264	2.6447	2.6444	2.3443	1.3472	1.2063		2.1982	1.4816	3.4471	2.6561	2.4440
H8	4.3357	4.3848	4.3847	3.8908	2.4633	3.3120	2.1982		1.0853	2.4813	3.0797	2.1191
C9	4.3393	4.0078	4.0076	3.6477	2.3254	2.3971	1.4816	1.0853		2.1126	2.0994	1.3297
H10	6.4517	6.0037	6.0034	5.7348	4.4380	3.9564	3.4471	2.4813	2.1126		1.8593	1.0849
H11	5.8810	5.0434	5.0431	4.9523	3.9619	2.5944	2.6561	3.0797	2.0994	1.8593		1.0857
C12	5.5730	5.0065	5.0063	4.7762	3.5654	2.8720	2.4440	2.1191	1.3297	1.0849	1.0857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.552	H1	C4	H3	110.554
H1	C4	O5	105.663	H2	C4	H3	108.845
H2	C4	O5	110.605	H3	C4	O5	110.605
C4	O5	C7	115.249	O5	C7	O6	123.604
O5	C7	C9	110.492	O6	C7	C9	125.904
C7	C9	H8	116.981	C7	C9	C12	120.668
H8	C9	C12	122.351	C9	C12	H10	121.741
C9	C12	H11	120.385	H10	C12	H11	117.874

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

using model chemistry: B3PW91/6-311G*

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
1	H	0.229
2	H	0.235
3	H	0.235
4	C	-0.478
5	O	-0.318
6	O	-0.362
7	C	0.446
8	H	0.225
9	C	-0.314
10	H	0.230
11	H	0.245
12	C	-0.374

	x	y	z	Total
	0.130	-1.505	0.000	1.511
CHELPG
AIM
ESP

<r²>	176.461
(<r²>)^1/2	13.284

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

using model chemistry: B3PW91/6-311G*

States and conformations

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