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	hartrees
Energy at 0K	-306.252500
Energy at 298.15K	-306.259049
Nuclear repulsion energy	225.120759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3151	4.61
2	A	3240	3103	2.46
3	A	3221	3085	12.27
4	A	3188	3053	3.93
5	A	3177	3042	19.30
6	A	3085	2955	22.61
7	A	1731	1657	98.00
8	A	1716	1643	73.28
9	A	1534	1469	9.04
10	A	1521	1456	11.39
11	A	1494	1431	46.85
12	A	1473	1411	41.12
13	A	1355	1298	44.23
14	A	1235	1183	386.73
15	A	1206	1155	0.14
16	A	1170	1120	0.18
17	A	1110	1063	8.77
18	A	1046	1001	20.38
19	A	1040	996	48.02
20	A	1007	965	19.71
21	A	854	818	9.52
22	A	823	788	31.24
23	A	671	642	5.81
24	A	528	506	0.60
25	A	477	457	0.92
26	A	328	314	18.41
27	A	215	206	5.94
28	A	205	196	7.48
29	A	107	103	4.01
30	A	101	96	1.04

Atom	x (Å)	y (Å)	z (Å)
H1	3.048	-0.916	-0.001
H2	2.458	0.529	0.891
H3	2.457	0.532	-0.889
C4	2.338	-0.092	0.000
O5	1.022	-0.727	0.000
O6	0.051	1.350	-0.000
C7	-0.063	0.117	-0.000
H8	-1.228	-1.728	-0.001
C9	-1.321	-0.647	-0.000
H10	-3.440	-0.577	0.000
H11	-2.561	1.059	0.001
C12	-2.506	-0.025	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7981	1.7981	1.0880	2.0346	3.7571	3.2776	4.3521	4.3770	6.4966	5.9464	5.6249
H2	1.7981		1.7797	1.0923	2.1055	2.6946	2.7052	4.4132	4.0570	6.0667	5.1247	5.0739
H3	1.7981	1.7797		1.0923	2.1055	2.6926	2.7041	4.4129	4.0563	6.0661	5.1236	5.0731
C4	1.0880	1.0923	1.0923		1.4612	2.7034	2.4099	3.9235	3.7010	5.7985	5.0323	4.8447
O5	2.0346	2.1055	2.1055	1.4612		2.2921	1.3742	2.4627	2.3444	4.4645	4.0034	3.5972
O6	3.7571	2.6946	2.6926	2.7034	2.2921		1.2377	3.3324	2.4225	3.9873	2.6277	2.9032
C7	3.2776	2.7052	2.7041	2.4099	1.3742	1.2377		2.1820	1.4721	3.4479	2.6699	2.4476
H8	4.3521	4.4132	4.4129	3.9235	2.4627	3.3324	2.1820		1.0845	2.4933	3.0894	2.1287
C9	4.3770	4.0570	4.0563	3.7010	2.3444	2.4225	1.4721	1.0845		2.1202	2.1094	1.3384
H10	6.4966	6.0667	6.0661	5.7985	4.4645	3.9873	3.4479	2.4933	2.1202		1.8579	1.0847
H11	5.9464	5.1247	5.1236	5.0323	4.0034	2.6277	2.6699	3.0894	2.1094	1.8579		1.0862
C12	5.6249	5.0739	5.0731	4.8447	3.5972	2.9032	2.4476	2.1287	1.3384	1.0847	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.117	H1	C4	H3	111.120
H1	C4	O5	104.957	H2	C4	H3	109.106
H2	C4	O5	110.246	H3	C4	O5	110.247
C4	O5	C7	116.369	O5	C7	O6	122.610
O5	C7	C9	110.852	O6	C7	C9	126.538
C7	C9	H8	116.356	C7	C9	C12	121.045
H8	C9	C12	122.599	C9	C12	H10	121.736
C9	C12	H11	120.567	H10	C12	H11	117.697

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

using model chemistry: B3PW91/6-31G

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	0.189
2	H	0.194
3	H	0.194
4	C	-0.237
5	O	-0.522
6	O	-0.450
7	C	0.494
8	H	0.193
9	C	-0.112
10	H	0.171
11	H	0.200
12	C	-0.316

	x	y	z	Total
	0.091	-1.470	0.000	1.473
CHELPG
AIM
ESP

<r²>	180.202
(<r²>)^1/2	13.424

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

using model chemistry: B3PW91/6-31G

States and conformations

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