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	hartrees
Energy at 0K	-306.423349
Energy at 298.15K	-306.429871
Nuclear repulsion energy	228.706724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3130	2.85
2	A	3209	3081	3.11
3	A	3183	3056	17.19
4	A	3160	3034	4.31
5	A	3140	3015	21.25
6	A	3064	2942	27.77
7	A	1823	1750	194.92
8	A	1712	1644	27.32
9	A	1496	1436	6.66
10	A	1473	1414	9.75
11	A	1465	1407	46.82
12	A	1426	1369	72.91
13	A	1331	1278	123.34
14	A	1237	1188	315.93
15	A	1200	1152	19.34
16	A	1173	1126	0.62
17	A	1074	1031	2.53
18	A	1050	1008	15.73
19	A	1028	987	30.45
20	A	1004	964	20.15
21	A	882	847	10.53
22	A	832	799	29.88
23	A	673	646	5.21
24	A	534	513	0.00
25	A	474	455	1.47
26	A	336	322	17.19
27	A	214	206	3.84
28	A	203	194	4.39
29	A	100	96	3.35
30	A	75	72	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	-3.019	-0.880	-0.003
H2	-2.394	0.547	-0.884
H3	-2.397	0.542	0.887
C4	-2.284	-0.081	-0.000
O5	-1.011	-0.724	0.000
O6	-0.062	1.310	0.000
C7	0.042	0.110	0.000
H8	1.241	-1.728	0.000
C9	1.312	-0.648	0.000
H10	3.417	-0.528	-0.000
H11	2.484	1.081	-0.000
C12	2.471	-0.002	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7902	1.7900	1.0861	2.0149	3.6807	3.2178	4.3434	4.3375	6.4464	5.8421	5.5604
H2	1.7902		1.7712	1.0900	2.0763	2.6083	2.6280	4.3779	3.9927	5.9755	4.9856	4.9753
H3	1.7900	1.7712		1.0900	2.0763	2.6132	2.6307	4.3781	3.9944	5.9778	4.9895	4.9780
C4	1.0861	1.0900	1.0900		1.4267	2.6221	2.3341	3.8904	3.6404	5.7190	4.9074	4.7561
O5	2.0149	2.0763	2.0763	1.4267		2.2448	1.3432	2.4647	2.3237	4.4323	3.9330	3.5559
O6	3.6807	2.6083	2.6132	2.6221	2.2448		1.2045	3.3054	2.3917	3.9348	2.5557	2.8530
C7	3.2178	2.6280	2.6307	2.3341	1.3432	1.2045		2.1942	1.4788	3.4351	2.6275	2.4318
H8	4.3434	4.3779	4.3781	3.8904	2.4647	3.3054	2.1942		1.0824	2.4855	3.0715	2.1191
C9	4.3375	3.9927	3.9944	3.6404	2.3237	2.3917	1.4788	1.0824		2.1089	2.0884	1.3268
H10	6.4464	5.9755	5.9778	5.7190	4.4323	3.9348	3.4351	2.4855	2.1089		1.8603	1.0821
H11	5.8421	4.9856	4.9895	4.9074	3.9330	2.5557	2.6275	3.0715	2.0884	1.8603		1.0837
C12	5.5604	4.9753	4.9780	4.7561	3.5559	2.8530	2.4318	2.1191	1.3268	1.0821	1.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.706	H1	C4	H3	110.691
H1	C4	O5	105.816	H2	C4	H3	108.684
H2	C4	O5	110.468	H3	C4	O5	110.467
C4	O5	C7	114.806	O5	C7	O6	123.461
O5	C7	C9	110.766	O6	C7	C9	125.773
C7	C9	H8	117.055	C7	C9	C12	120.081
H8	C9	C12	122.864	C9	C12	H10	121.865
C9	C12	H11	119.741	H10	C12	H11	118.394

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

using model chemistry: B1B95/6-311G**

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	0.132
2	H	0.139
3	H	0.139
4	C	-0.167
5	O	-0.323
6	O	-0.356
7	C	0.402
8	H	0.134
9	C	-0.223
10	H	0.133
11	H	0.147
12	C	-0.157

	x	y	z	Total
	-0.133	-1.467	-0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	10.851	0.520	-0.001
y	0.520	6.999	0.000
z	-0.001	0.000	4.410

<r²>	175.274
(<r²>)^1/2	13.239

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

using model chemistry: B1B95/6-311G**

States and conformations

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