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	hartrees
Energy at 0K	-306.389481
Energy at 298.15K	-306.396096
Nuclear repulsion energy	227.279375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3151	1.65
2	A	3209	3095	3.15
3	A	3182	3069	13.72
4	A	3161	3049	4.38
5	A	3146	3034	16.94
6	A	3059	2951	31.61
7	A	1788	1724	199.89
8	A	1703	1643	25.29
9	A	1464	1412	7.93
10	A	1453	1402	9.62
11	A	1447	1395	55.98
12	A	1417	1367	59.61
13	A	1321	1274	84.98
14	A	1225	1182	336.75
15	A	1192	1150	22.40
16	A	1159	1118	0.62
17	A	1069	1032	2.88
18	A	1040	1003	13.97
19	A	1016	980	45.39
20	A	1011	975	4.80
21	A	869	838	9.51
22	A	831	802	24.81
23	A	665	642	5.67
24	A	527	509	0.06
25	A	473	456	1.78
26	A	335	323	15.65
27	A	218	211	4.47
28	A	201	194	4.09
29	A	135	130	0.32
30	A	99	95	2.94

Atom	x (Å)	y (Å)	z (Å)
H1	3.030	-0.901	-0.002
H2	2.416	0.537	0.894
H3	2.415	0.539	-0.892
C4	2.298	-0.089	0.000
O5	1.015	-0.725	0.000
O6	0.065	1.325	-0.000
C7	-0.042	0.116	-0.000
H8	-1.242	-1.731	-0.001
C9	-1.315	-0.643	-0.000
H10	-3.432	-0.562	0.000
H11	-2.533	1.079	0.001
C12	-2.492	-0.011	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8019	1.8019	1.0937	2.0227	3.7074	3.2362	4.3518	4.3527	6.4716	5.9053	5.5935
H2	1.8019		1.7861	1.0972	2.0865	2.6355	2.6490	4.3958	4.0139	6.0176	5.0583	5.0187
H3	1.8019	1.7861		1.0971	2.0864	2.6329	2.6475	4.3953	4.0129	6.0165	5.0566	5.0174
C4	1.0937	1.0972	1.0971		1.4323	2.6425	2.3491	3.9026	3.6555	5.7503	4.9705	4.7909
O5	2.0227	2.0865	2.0864	1.4323		2.2590	1.3511	2.4711	2.3315	4.4507	3.9807	3.5792
O6	3.7074	2.6355	2.6329	2.6425	2.2590		1.2128	3.3235	2.4034	3.9741	2.6099	2.8849
C7	3.2362	2.6490	2.6475	2.3491	1.3511	1.2128		2.2030	1.4824	3.4578	2.6708	2.4534
H8	4.3518	4.3958	4.3953	3.9026	2.4711	3.3235	2.2030		1.0906	2.4832	3.0931	2.1267
C9	4.3527	4.0139	4.0129	3.6555	2.3315	2.4034	1.4824	1.0906		2.1192	2.1097	1.3362
H10	6.4716	6.0176	6.0165	5.7503	4.4507	3.9741	3.4578	2.4832	2.1192		1.8717	1.0901
H11	5.9053	5.0583	5.0566	4.9705	3.9807	2.6099	2.6708	3.0931	2.1097	1.8717		1.0910
C12	5.5935	5.0187	5.0174	4.7909	3.5792	2.8849	2.4534	2.1267	1.3362	1.0901	1.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.661	H1	C4	H3	110.668
H1	C4	O5	105.617	H2	C4	H3	108.976
H2	C4	O5	110.448	H3	C4	O5	110.447
C4	O5	C7	115.092	O5	C7	O6	123.451
O5	C7	C9	110.657	O6	C7	C9	125.892
C7	C9	H8	116.976	C7	C9	C12	120.935
H8	C9	C12	122.089	C9	C12	H10	121.384
C9	C12	H11	120.399	H10	C12	H11	118.217

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.308
2	H	-0.096
3	H	-0.096
4	C	0.812
5	O	-0.500
6	O	-0.540
7	C	0.414
8	H	-0.654
9	C	1.339
10	H	-0.378
11	H	-0.383
12	C	0.389

	x	y	z	Total
	0.050	-1.610	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	12.291	-0.375	-0.000
y	-0.375	8.126	0.000
z	-0.000	0.000	6.094

<r²>	177.667
(<r²>)^1/2	13.329

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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