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	hartrees
Energy at 0K	-306.412142
Energy at 298.15K	-306.418772
Nuclear repulsion energy	228.719677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3134	1.52
2	A	3228	3082	3.13
3	A	3191	3046	14.95
4	A	3183	3039	3.32
5	A	3157	3014	16.77
6	A	3074	2935	27.46
7	A	1839	1756	169.30
8	A	1721	1643	27.86
9	A	1501	1433	5.80
10	A	1485	1418	7.59
11	A	1479	1412	40.46
12	A	1433	1369	78.10
13	A	1339	1278	120.00
14	A	1251	1194	300.49
15	A	1214	1159	19.15
16	A	1185	1132	0.77
17	A	1078	1030	3.52
18	A	1067	1018	11.48
19	A	1042	995	22.89
20	A	1013	967	16.29
21	A	883	843	8.81
22	A	847	809	25.80
23	A	673	643	5.72
24	A	539	514	0.07
25	A	478	456	1.50
26	A	340	325	16.86
27	A	220	210	3.37
28	A	203	194	3.64
29	A	124	119	0.20
30	A	99	94	2.68

Atom	x (Å)	y (Å)	z (Å)
H1	-3.018	-0.886	-0.002
H2	-2.396	0.544	-0.885
H3	-2.398	0.540	0.887
C4	-2.280	-0.085	-0.000
O5	-1.010	-0.723	0.000
O6	-0.065	1.314	0.000
C7	0.040	0.114	0.000
H8	1.235	-1.726	-0.000
C9	1.310	-0.645	-0.000
H10	3.418	-0.536	-0.000
H11	2.495	1.078	0.000
C12	2.474	-0.006	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7915	1.7914	1.0888	2.0150	3.6825	3.2171	4.3355	4.3348	6.4460	5.8526	5.5619
H2	1.7915		1.7722	1.0919	2.0763	2.6099	2.6271	4.3728	3.9914	5.9798	4.9993	4.9800
H3	1.7914	1.7722		1.0919	2.0762	2.6135	2.6290	4.3730	3.9927	5.9814	5.0020	4.9820
C4	1.0888	1.0919	1.0919		1.4217	2.6202	2.3284	3.8794	3.6335	5.7163	4.9149	4.7545
O5	2.0150	2.0763	2.0762	1.4217		2.2456	1.3424	2.4587	2.3210	4.4321	3.9407	3.5565
O6	3.6825	2.6099	2.6135	2.6202	2.2456		1.2044	3.3059	2.3929	3.9438	2.5706	2.8610
C7	3.2171	2.6271	2.6290	2.3284	1.3424	1.2044		2.1941	1.4797	3.4406	2.6380	2.4370
H8	4.3355	4.3728	4.3730	3.8794	2.4587	3.3059	2.1941		1.0836	2.4863	3.0741	2.1194
C9	4.3348	3.9914	3.9927	3.6335	2.3210	2.3929	1.4797	1.0836		2.1112	2.0913	1.3276
H10	6.4460	5.9798	5.9814	5.7163	4.4321	3.9438	3.4406	2.4863	2.1112		1.8597	1.0832
H11	5.8526	4.9993	5.0020	4.9149	3.9407	2.5706	2.6380	3.0741	2.0913	1.8597		1.0845
C12	5.5619	4.9800	4.9820	4.7545	3.5565	2.8610	2.4370	2.1194	1.3276	1.0832	1.0845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.475	H1	C4	H3	110.465
H1	C4	O5	106.003	H2	C4	H3	108.495
H2	C4	O5	110.704	H3	C4	O5	110.701
C4	O5	C7	114.752	O5	C7	O6	123.609
O5	C7	C9	110.569	O6	C7	C9	125.822
C7	C9	H8	116.893	C7	C9	C12	120.383
H8	C9	C12	122.724	C9	C12	H10	121.937
C9	C12	H11	119.896	H10	C12	H11	118.167

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.158
2	H	0.165
3	H	0.165
4	C	-0.297
5	O	-0.272
6	O	-0.392
7	C	0.482
8	H	0.148
9	C	-0.161
10	H	0.159
11	H	0.175
12	C	-0.329

	x	y	z	Total
	-0.069	-1.506	-0.000	1.508
CHELPG
AIM
ESP

	x	y	z
x	10.798	0.454	-0.000
y	0.454	6.873	0.000
z	-0.000	0.000	4.385

<r²>	174.979
(<r²>)^1/2	13.228

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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