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	hartrees
Energy at 0K	-306.593086
Energy at 298.15K	-306.599692
HF Energy	-306.593086
Nuclear repulsion energy	227.572022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3132	1.79
2	A	3186	3083	2.90
3	A	3152	3049	14.16
4	A	3147	3044	4.17
5	A	3119	3017	17.23
6	A	3051	2952	29.53
7	A	1771	1713	204.59
8	A	1692	1637	26.93
9	A	1498	1449	8.42
10	A	1485	1437	8.88
11	A	1473	1425	24.92
12	A	1441	1394	59.45
13	A	1330	1287	49.71
14	A	1222	1182	285.99
15	A	1201	1162	157.07
16	A	1173	1135	0.94
17	A	1084	1049	1.22
18	A	1028	995	21.25
19	A	1018	985	16.65
20	A	1016	983	26.95
21	A	865	837	10.75
22	A	835	808	26.09
23	A	667	645	5.48
24	A	530	513	0.03
25	A	473	457	1.88
26	A	338	327	14.99
27	A	222	215	4.73
28	A	197	190	4.31
29	A	130	126	0.36
30	A	92	89	2.71

Atom	x (Å)	y (Å)	z (Å)
H1	-3.025	-0.918	-0.003
H2	-2.445	0.522	-0.883
H3	-2.447	0.517	0.887
C4	-2.311	-0.100	0.000
O5	-1.014	-0.706	0.000
O6	-0.049	1.329	-0.000
C7	0.041	0.126	-0.000
H8	1.234	-1.722	-0.001
C9	1.316	-0.644	-0.000
H10	3.420	-0.576	0.001
H11	2.543	1.056	0.002
C12	2.490	-0.025	0.001

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7848	1.7847	1.0858	2.0214	3.7286	3.2386	4.3340	4.3493	6.4540	5.9075	5.5866
H2	1.7848		1.7708	1.0889	2.0825	2.6778	2.6678	4.3989	4.0353	6.0322	5.0940	5.0432
H3	1.7847	1.7708		1.0890	2.0825	2.6832	2.6710	4.3994	4.0371	6.0340	5.0973	5.0456
C4	1.0858	1.0889	1.0890		1.4314	2.6752	2.3628	3.8985	3.6674	5.7509	4.9898	4.8015
O5	2.0214	2.0825	2.0825	1.4314		2.2524	1.3440	2.4672	2.3312	4.4365	3.9702	3.5701
O6	3.7286	2.6778	2.6832	2.6752	2.2524		1.2064	3.3096	2.3987	3.9576	2.6065	2.8772
C7	3.2386	2.6678	2.6710	2.3628	1.3440	1.2064		2.1994	1.4891	3.4511	2.6694	2.4535
H8	4.3340	4.3989	4.3994	3.8985	2.4672	3.3096	2.1994		1.0814	2.4685	3.0712	2.1116
C9	4.3493	4.0353	4.0371	3.6674	2.3312	2.3987	1.4891	1.0814		2.1053	2.0965	1.3273
H10	6.4540	6.0322	6.0340	5.7509	4.4365	3.9576	3.4511	2.4685	2.1053		1.8526	1.0813
H11	5.9075	5.0940	5.0973	4.9898	3.9702	2.6065	2.6694	3.0712	2.0965	1.8526		1.0819
C12	5.5866	5.0432	5.0456	4.8015	3.5701	2.8772	2.4535	2.1116	1.3273	1.0813	1.0819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.306	H1	C4	H3	110.294
H1	C4	O5	106.029	H2	C4	H3	108.792
H2	C4	O5	110.704	H3	C4	O5	110.703
C4	O5	C7	116.680	O5	C7	O6	123.962
O5	C7	C9	110.638	O6	C7	C9	125.400
C7	C9	H8	116.768	C7	C9	C12	121.078
H8	C9	C12	122.154	C9	C12	H10	121.541
C9	C12	H11	120.626	H10	C12	H11	117.832

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

using model chemistry: B3LYPultrafine/aug-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	0.262
2	H	0.269
3	H	0.268
4	C	-0.526
5	O	-0.281
6	O	-0.726
7	C	0.650
8	H	0.297
9	C	0.022
10	H	0.360
11	H	0.220
12	C	-0.813

	x	y	z	Total
	-0.083	-1.613	-0.000	1.615
CHELPG
AIM
ESP

	x	y	z
x	12.272	0.358	-0.000
y	0.358	8.150	0.000
z	-0.000	0.000	6.143

<r²>	177.878
(<r²>)^1/2	13.337

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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