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	hartrees
Energy at 0K	-304.599730
Energy at 298.15K	-304.606154
HF Energy	-304.599730
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3153	6.81
2	A	3175	3121	1.41
3	A	3130	3077	17.61
4	A	3110	3057	5.09
5	A	3081	3029	26.61
6	A	3010	2959	26.68
7	A	1693	1664	72.02
8	A	1649	1621	28.85
9	A	1531	1505	9.71
10	A	1513	1487	8.33
11	A	1458	1433	27.03
12	A	1445	1421	23.41
13	A	1326	1304	15.70
14	A	1157	1138	0.53
15	A	1139	1120	365.04
16	A	1131	1112	0.01
17	A	1087	1068	5.96
18	A	1021	1004	31.32
19	A	982	965	31.07
20	A	949	933	22.94
21	A	805	791	29.68
22	A	804	790	6.70
23	A	642	631	4.64
24	A	526	517	0.00
25	A	472	464	0.67
26	A	327	321	20.60
27	A	211	207	3.84
28	A	208	205	4.71
29	A	108	106	5.47
30	A	77	76	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-3.067	-0.899	-0.001
H2	-2.449	0.551	-0.892
H3	-2.450	0.549	0.893
C4	-2.343	-0.080	-0.000
O5	-1.018	-0.758	0.000
O6	-0.057	1.355	0.000
C7	0.067	0.124	0.000
H8	1.231	-1.738	0.000
C9	1.328	-0.655	0.000
H10	3.455	-0.549	-0.000
H11	2.528	1.074	-0.000
C12	2.506	-0.016	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8102	1.8102	1.0933	2.0541	3.7603	3.2966	4.3786	4.4020	6.5313	5.9328	5.6423
H2	1.8102		1.7852	1.0977	2.1348	2.6765	2.7031	4.4239	4.0643	6.0714	5.0835	5.0664
H3	1.8102	1.7852		1.0977	2.1348	2.6782	2.7041	4.4240	4.0649	6.0722	5.0848	5.0673
C4	1.0933	1.0977	1.0977		1.4883	2.6987	2.4180	3.9389	3.7157	5.8165	5.0056	4.8489
O5	2.0541	2.1348	2.1348	1.4883		2.3216	1.3981	2.4524	2.3483	4.4776	3.9912	3.6009
O6	3.7603	2.6765	2.6782	2.6987	2.3216		1.2375	3.3504	2.4421	3.9955	2.6008	2.9073
C7	3.2966	2.7031	2.7041	2.4180	1.3981	1.2375		2.1956	1.4830	3.4544	2.6382	2.4432
H8	4.3786	4.4239	4.4240	3.9389	2.4524	3.3504	2.1956		1.0865	2.5219	3.0965	2.1422
C9	4.4020	4.0643	4.0649	3.7157	2.3483	2.4421	1.4830	1.0865		2.1293	2.1049	1.3399
H10	6.5313	6.0714	6.0722	5.8165	4.4776	3.9955	3.4544	2.5219	2.1293		1.8692	1.0884
H11	5.9328	5.0835	5.0848	5.0056	3.9912	2.6008	2.6382	3.0965	2.1049	1.8692		1.0905
C12	5.6423	5.0664	5.0673	4.8489	3.6009	2.9073	2.4432	2.1422	1.3399	1.0884	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.528	H1	C4	H3	110.523
H1	C4	O5	105.491	H2	C4	H3	108.002
H2	C4	O5	111.160	H3	C4	O5	111.157
C4	O5	C7	116.708	O5	C7	O6	123.640
O5	C7	C9	109.880	O6	C7	C9	126.480
C7	C9	H8	116.919	C7	C9	C12	119.931
H8	C9	C12	123.151	C9	C12	H10	122.044
C9	C12	H11	119.871	H10	C12	H11	118.085

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

using model chemistry: B97D3/3-21G

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	0.218
2	H	0.223
3	H	0.223
4	C	-0.371
5	O	-0.488
6	O	-0.492
7	C	0.626
8	H	0.223
9	C	-0.256
10	H	0.210
11	H	0.229
12	C	-0.345

	x	y	z	Total
	-0.226	-1.176	-0.000	1.198
CHELPG
AIM
ESP

	x	y	z
x	10.757	0.499	-0.000
y	0.499	6.347	0.000
z	-0.000	0.000	3.131

<r²>	180.953
(<r²>)^1/2	13.452

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

using model chemistry: B97D3/3-21G

States and conformations

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