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	hartrees
Energy at 0K	-304.807282
Energy at 298.15K	-304.814220
HF Energy	-304.807282
Nuclear repulsion energy	230.164800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3392	3074	2.83
2	A	3350	3037	3.19
3	A	3300	2991	7.29
4	A	3294	2986	25.78
5	A	3275	2968	28.40
6	A	3202	2902	40.18
7	A	1958	1775	291.19
8	A	1837	1665	44.58
9	A	1624	1472	5.90
10	A	1613	1462	7.43
11	A	1612	1461	39.77
12	A	1558	1412	116.96
13	A	1445	1310	173.51
14	A	1368	1240	412.66
15	A	1324	1200	65.32
16	A	1291	1170	2.96
17	A	1171	1062	1.61
18	A	1145	1038	23.20
19	A	1126	1020	21.16
20	A	1116	1012	37.13
21	A	948	859	11.10
22	A	928	842	41.67
23	A	726	658	10.05
24	A	577	523	0.00
25	A	505	457	2.57
26	A	368	334	17.54
27	A	239	217	5.50
28	A	202	183	4.25
29	A	160	145	0.93
30	A	92	83	3.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.998	-0.902	-0.002
H2	-2.413	0.521	-0.879
H3	-2.414	0.519	0.880
C4	-2.290	-0.091	-0.000
O5	-1.005	-0.696	0.000
O6	-0.062	1.293	0.000
C7	0.043	0.114	0.000
H8	1.248	-1.706	-0.000
C9	1.316	-0.638	-0.000
H10	3.396	-0.541	-0.000
H11	2.499	1.065	-0.000
C12	2.467	-0.006	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7714	1.7714	1.0771	2.0042	3.6659	3.2064	4.3216	4.3227	6.4044	5.8389	5.5379
H2	1.7714		1.7590	1.0779	2.0587	2.6258	2.6400	4.3742	4.0029	5.9701	5.0197	4.9861
H3	1.7714	1.7590		1.0779	2.0587	2.6279	2.6411	4.3744	4.0037	5.9712	5.0214	4.9873
C4	1.0771	1.0779	1.0779		1.4208	2.6224	2.3417	3.8890	3.6475	5.7035	4.9266	4.7573
O5	2.0042	2.0587	2.0587	1.4208		2.2010	1.3243	2.4684	2.3217	4.4033	3.9217	3.5393
O6	3.6659	2.6258	2.6279	2.6224	2.2010		1.1833	3.2720	2.3719	3.9139	2.5712	2.8427
C7	3.2064	2.6400	2.6411	2.3417	1.3243	1.1833		2.1826	1.4788	3.4164	2.6341	2.4268
H8	4.3216	4.3742	4.3744	3.8890	2.4684	3.2720	2.1826		1.0702	2.4435	3.0404	2.0915
C9	4.3227	4.0029	4.0037	3.6475	2.3217	2.3719	1.4788	1.0702		2.0818	2.0735	1.3124
H10	6.4044	5.9701	5.9712	5.7035	4.4033	3.9139	3.4164	2.4435	2.0818		1.8395	1.0721
H11	5.8389	5.0197	5.0214	4.9266	3.9217	2.5712	2.6341	3.0404	2.0735	1.8395		1.0718
C12	5.5379	4.9861	4.9873	4.7573	3.5393	2.8427	2.4268	2.0915	1.3124	1.0721	1.0718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.574	H1	C4	H3	110.570
H1	C4	O5	105.896	H2	C4	H3	109.358
H2	C4	O5	110.204	H3	C4	O5	110.200
C4	O5	C7	117.050	O5	C7	O6	122.639
O5	C7	C9	111.725	O6	C7	C9	125.636
C7	C9	H8	116.890	C7	C9	C12	120.675
H8	C9	C12	122.435	C9	C12	H10	121.306
C9	C12	H11	120.510	H10	C12	H11	118.184

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

using model chemistry: HF/Def2TZVPP

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	0.087
2	H	0.081
3	H	0.081
4	C	0.011
5	O	-0.368
6	O	-0.475
7	C	0.603
8	H	0.095
9	C	-0.254
10	H	0.089
11	H	0.106
12	C	-0.055

	x	y	z	Total
	0.014	-1.726	-0.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	10.419	0.571	0.000
y	0.571	7.103	0.000
z	0.000	0.000	5.299

<r²>	174.943
(<r²>)^1/2	13.227

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

using model chemistry: HF/Def2TZVPP

States and conformations

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