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	hartrees
Energy at 0K	-304.697011
Energy at 298.15K	-304.703609
Nuclear repulsion energy	226.228423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3141	2.15
2	A	3260	3112	0.41
3	A	3212	3067	11.36
4	A	3190	3046	2.58
5	A	3165	3022	18.39
6	A	3092	2952	18.93
7	A	1779	1698	100.39
8	A	1719	1641	27.25
9	A	1566	1495	11.03
10	A	1548	1478	11.04
11	A	1502	1434	36.67
12	A	1481	1413	40.70
13	A	1362	1300	45.27
14	A	1233	1177	392.78
15	A	1197	1142	3.74
16	A	1172	1119	0.00
17	A	1116	1066	4.46
18	A	1060	1011	22.16
19	A	1044	997	50.19
20	A	1021	975	13.13
21	A	852	814	8.58
22	A	846	808	38.00
23	A	675	644	4.73
24	A	548	523	0.01
25	A	488	466	0.63
26	A	331	316	23.07
27	A	215	205	4.43
28	A	214	205	5.22
29	A	116	111	5.99
30	A	80	76	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	-3.044	-0.888	-0.000
H2	-2.430	0.550	-0.887
H3	-2.430	0.550	0.887
C4	-2.319	-0.078	-0.000
O5	-1.012	-0.741	-0.000
O6	-0.055	1.333	0.000
C7	0.063	0.113	0.000
H8	1.230	-1.733	0.001
C9	1.321	-0.656	0.000
H10	3.433	-0.525	-0.000
H11	2.490	1.078	-0.001
C12	2.482	-0.008	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7979	1.7979	1.0878	2.0375	3.7238	3.2639	4.3566	4.3708	6.4874	5.8728	5.5954
H2	1.7979		1.7737	1.0921	2.1128	2.6528	2.6813	4.4039	4.0382	6.0263	5.0266	5.0220
H3	1.7979	1.7737		1.0921	2.1127	2.6529	2.6812	4.4033	4.0379	6.0263	5.0270	5.0220
C4	1.0878	1.0921	1.0921		1.4657	2.6670	2.3889	3.9158	3.6850	5.7693	4.9455	4.8010
O5	2.0375	2.1128	2.1127	1.4657		2.2841	1.3724	2.4514	2.3340	4.4502	3.9458	3.5696
O6	3.7238	2.6528	2.6529	2.6670	2.2841		1.2259	3.3248	2.4186	3.9527	2.5582	2.8698
C7	3.2639	2.6813	2.6812	2.3889	1.3724	1.2259		2.1842	1.4744	3.4305	2.6120	2.4222
H8	4.3566	4.4039	4.4033	3.9158	2.4514	3.3248	2.1842		1.0812	2.5128	3.0802	2.1316
C9	4.3708	4.0382	4.0379	3.6850	2.3340	2.4186	1.4744	1.0812		2.1166	2.0909	1.3296
H10	6.4874	6.0263	6.0263	5.7693	4.4502	3.9527	3.4305	2.5128	2.1166		1.8596	1.0829
H11	5.8728	5.0266	5.0270	4.9455	3.9458	2.5582	2.6120	3.0802	2.0909	1.8596		1.0855
C12	5.5954	5.0220	5.0220	4.8010	3.5696	2.8698	2.4222	2.1316	1.3296	1.0829	1.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.134	H1	C4	H3	111.128
H1	C4	O5	104.903	H2	C4	H3	108.598
H2	C4	O5	110.536	H3	C4	O5	110.529
C4	O5	C7	114.607	O5	C7	O6	122.959
O5	C7	C9	110.093	O6	C7	C9	126.948
C7	C9	H8	116.609	C7	C9	C12	119.413
H8	C9	C12	123.977	C9	C12	H10	122.311
C9	C12	H11	119.594	H10	C12	H11	118.095

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

using model chemistry: mPW1PW91/3-21G

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	0.235
2	H	0.239
3	H	0.239
4	C	-0.403
5	O	-0.535
6	O	-0.515
7	C	0.679
8	H	0.250
9	C	-0.294
10	H	0.231
11	H	0.252
12	C	-0.377

	x	y	z	Total
	-0.156	-1.205	0.000	1.215
CHELPG
AIM
ESP

<r²>	177.877
(<r²>)^1/2	13.337

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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