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	hartrees
Energy at 0K	-306.404747
Energy at 298.15K	-306.411385
Nuclear repulsion energy	227.899211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3134	1.47
2	A	3236	3080	2.72
3	A	3210	3055	12.97
4	A	3192	3038	3.81
5	A	3175	3022	15.83
6	A	3089	2940	31.25
7	A	1823	1735	222.60
8	A	1723	1640	28.54
9	A	1506	1433	9.28
10	A	1493	1421	10.13
11	A	1483	1412	42.24
12	A	1443	1373	80.68
13	A	1344	1280	130.57
14	A	1257	1197	319.36
15	A	1214	1155	20.31
16	A	1182	1125	0.62
17	A	1087	1035	3.94
18	A	1059	1008	12.94
19	A	1029	980	38.98
20	A	1016	967	22.99
21	A	885	842	11.49
22	A	837	797	30.26
23	A	674	641	5.22
24	A	532	507	0.06
25	A	478	455	1.56
26	A	338	322	16.11
27	A	221	210	5.06
28	A	204	194	5.08
29	A	136	130	0.20
30	A	99	94	3.54

Atom	x (Å)	y (Å)	z (Å)
H1	3.020	-0.899	-0.002
H2	2.413	0.533	0.889
H3	2.412	0.535	-0.887
C4	2.294	-0.089	0.000
O5	1.013	-0.720	0.000
O6	0.063	1.322	-0.000
C7	-0.042	0.114	-0.000
H8	-1.238	-1.727	-0.001
C9	-1.313	-0.645	-0.000
H10	-3.422	-0.554	0.000
H11	-2.520	1.074	0.001
C12	-2.485	-0.010	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7923	1.7924	1.0881	2.0151	3.6988	3.2255	4.3377	4.3403	6.4517	5.8810	5.5762
H2	1.7923		1.7766	1.0914	2.0782	2.6340	2.6442	4.3847	4.0072	6.0018	5.0413	5.0072
H3	1.7924	1.7766		1.0914	2.0782	2.6314	2.6428	4.3843	4.0062	6.0007	5.0396	5.0059
C4	1.0881	1.0914	1.0914		1.4277	2.6400	2.3446	3.8930	3.6491	5.7350	4.9522	4.7792
O5	2.0151	2.0782	2.0782	1.4277		2.2523	1.3451	2.4659	2.3269	4.4384	3.9624	3.5690
O6	3.6988	2.6340	2.6314	2.6400	2.2523		1.2121	3.3148	2.4001	3.9577	2.5942	2.8746
C7	3.2255	2.6442	2.6428	2.3446	1.3451	1.2121		2.1957	1.4804	3.4458	2.6573	2.4459
H8	4.3377	4.3847	4.3843	3.8930	2.4659	3.3148	2.1957		1.0846	2.4795	3.0809	2.1219
C9	4.3403	4.0072	4.0062	3.6491	2.3269	2.4001	1.4804	1.0846		2.1116	2.1009	1.3329
H10	6.4517	6.0018	6.0007	5.7350	4.4384	3.9577	3.4458	2.4795	2.1116		1.8619	1.0839
H11	5.8810	5.0413	5.0396	4.9522	3.9624	2.5942	2.6573	3.0809	2.1009	1.8619		1.0852
C12	5.5762	5.0072	5.0059	4.7792	3.5690	2.8746	2.4459	2.1219	1.3329	1.0839	1.0852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.640	H1	C4	H3	110.646
H1	C4	O5	105.654	H2	C4	H3	108.955
H2	C4	O5	110.463	H3	C4	O5	110.462
C4	O5	C7	115.435	O5	C7	O6	123.395
O5	C7	C9	110.794	O6	C7	C9	125.811
C7	C9	H8	116.907	C7	C9	C12	120.691
H8	C9	C12	122.402	C9	C12	H10	121.439
C9	C12	H11	120.295	H10	C12	H11	118.267

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

using model chemistry: mPW1PW91/6-31+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	0.168
2	H	0.181
3	H	0.181
4	C	-0.216
5	O	-0.270
6	O	-0.479
7	C	0.102
8	H	0.178
9	C	0.181
10	H	0.170
11	H	0.194
12	C	-0.390

	x	y	z	Total
	0.089	-1.589	0.000	1.592
CHELPG
AIM
ESP

<r²>	176.809
(<r²>)^1/2	13.297

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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