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	hartrees
Energy at 0K	-306.345491
Energy at 298.15K	-306.352148
HF Energy	-305.979962
Nuclear repulsion energy	227.870357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3136	1.88
2	A	3217	3087	2.74
3	A	3186	3056	14.57
4	A	3172	3043	4.00
5	A	3153	3025	17.98
6	A	3076	2951	28.90
7	A	1777	1705	173.62
8	A	1694	1625	23.20
9	A	1515	1453	8.18
10	A	1500	1439	8.17
11	A	1484	1424	24.33
12	A	1448	1390	65.27
13	A	1337	1283	60.87
14	A	1235	1184	319.79
15	A	1213	1163	94.91
16	A	1187	1138	1.02
17	A	1087	1043	1.42
18	A	1034	992	30.63
19	A	1029	987	18.15
20	A	1011	970	16.76
21	A	870	834	10.25
22	A	833	799	25.45
23	A	670	642	5.56
24	A	533	512	0.01
25	A	476	456	1.61
26	A	343	329	15.88
27	A	224	215	3.91
28	A	200	192	4.15
29	A	142	136	0.33
30	A	95	91	2.73

Atom	x (Å)	y (Å)	z (Å)
H1	-3.022	-0.887	-0.002
H2	-2.405	0.538	-0.883
H3	-2.406	0.535	0.885
C4	-2.292	-0.085	-0.000
O5	-1.011	-0.729	-0.000
O6	-0.066	1.321	0.000
C7	0.043	0.115	-0.000
H8	1.242	-1.720	-0.000
C9	1.314	-0.643	-0.000
H10	3.417	-0.546	0.000
H11	2.512	1.072	0.000
C12	2.482	-0.008	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7855	1.7854	1.0837	2.0168	3.6894	3.2242	4.3445	4.3426	6.4479	5.8705	5.5730
H2	1.7855		1.7687	1.0870	2.0803	2.6204	2.6365	4.3798	4.0009	5.9879	5.0246	4.9958
H3	1.7854	1.7687		1.0870	2.0803	2.6229	2.6379	4.3799	4.0018	5.9889	5.0264	4.9971
C4	1.0837	1.0870	1.0870		1.4338	2.6335	2.3439	3.8945	3.6495	5.7283	4.9422	4.7747
O5	2.0168	2.0803	2.0803	1.4338		2.2568	1.3502	2.4619	2.3267	4.4321	3.9568	3.5662
O6	3.6894	2.6204	2.6229	2.6335	2.2568		1.2101	3.3103	2.4000	3.9515	2.5899	2.8728
C7	3.2242	2.6365	2.6379	2.3439	1.3502	1.2101		2.1928	1.4804	3.4386	2.6483	2.4419
H8	4.3445	4.3798	4.3799	3.8945	2.4619	3.3103	2.1928		1.0796	2.4719	3.0677	2.1139
C9	4.3426	4.0009	4.0018	3.6495	2.3267	2.4000	1.4804	1.0796		2.1054	2.0923	1.3292
H10	6.4479	5.9879	5.9889	5.7283	4.4321	3.9515	3.4386	2.4719	2.1054		1.8538	1.0793
H11	5.8705	5.0246	5.0264	4.9422	3.9568	2.5899	2.6483	3.0677	2.0923	1.8538		1.0804
C12	5.5730	4.9958	4.9971	4.7747	3.5662	2.8728	2.4419	2.1139	1.3292	1.0793	1.0804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.680	H1	C4	H3	110.674
H1	C4	O5	105.628	H2	C4	H3	108.894
H2	C4	O5	110.474	H3	C4	O5	110.471
C4	O5	C7	114.654	O5	C7	O6	123.547
O5	C7	C9	110.487	O6	C7	C9	125.966
C7	C9	H8	117.008	C7	C9	C12	120.623
H8	C9	C12	122.370	C9	C12	H10	121.551
C9	C12	H11	120.182	H10	C12	H11	118.267

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.111
2	H	0.097
3	H	0.097
4	C	-0.091
5	O	-0.273
6	O	-0.366
7	C	0.372
8	H	0.158
9	C	-0.159
10	H	0.141
11	H	0.156
12	C	-0.244

	x	y	z
x	11.386	0.462	-0.000
y	0.462	7.439	0.000
z	-0.000	0.000	5.073

<r²>	176.795
(<r²>)^1/2	13.296

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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