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	hartrees
Energy at 0K	-306.360912
Energy at 298.15K	-306.367334
Nuclear repulsion energy	228.008270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3138	2.04
2	A	3226	3086	2.97
3	A	3199	3060	13.96
4	A	3179	3041	3.72
5	A	3161	3023	16.48
6	A	3077	2943	30.69
7	A	1815	1736	218.59
8	A	1718	1643	27.21
9	A	1495	1430	7.54
10	A	1475	1411	9.76
11	A	1466	1403	54.44
12	A	1431	1368	70.40
13	A	1335	1277	136.68
14	A	1246	1192	314.40
15	A	1198	1146	10.88
16	A	1171	1120	0.78
17	A	1077	1030	3.80
18	A	1053	1007	14.02
19	A	1023	978	36.10
20	A	1006	963	21.66
21	A	879	841	11.27
22	A	830	794	29.10
23	A	668	639	5.33
24	A	530	507	0.04
25	A	472	452	1.52
26	A	327	313	16.00
27	A	209	200	4.93
28	A	201	192	5.06
29	A	98	94	3.50
30	A	49	47	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	-3.023	-0.889	-0.002
H2	-2.402	0.542	-0.887
H3	-2.404	0.539	0.889
C4	-2.291	-0.084	-0.000
O5	-1.014	-0.724	-0.000
O6	-0.063	1.318	0.000
C7	0.043	0.110	0.000
H8	1.241	-1.729	-0.000
C9	1.313	-0.647	-0.000
H10	3.423	-0.542	-0.000
H11	2.506	1.080	0.000
C12	2.481	-0.005	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7932	1.7931	1.0878	2.0163	3.6921	3.2244	4.3468	4.3435	6.4557	5.8689	5.5749
H2	1.7932		1.7757	1.0914	2.0776	2.6193	2.6364	4.3841	4.0010	5.9913	5.0164	4.9935
H3	1.7931	1.7757		1.0914	2.0776	2.6219	2.6378	4.3842	4.0018	5.9924	5.0184	4.9949
C4	1.0878	1.0914	1.0914		1.4283	2.6324	2.3416	3.8966	3.6482	5.7324	4.9359	4.7728
O5	2.0163	2.0776	2.0776	1.4283		2.2523	1.3458	2.4692	2.3286	4.4406	3.9545	3.5680
O6	3.6921	2.6193	2.6219	2.6324	2.2523		1.2127	3.3149	2.3996	3.9515	2.5801	2.8683
C7	3.2244	2.6364	2.6378	2.3416	1.3458	1.2127		2.1954	1.4794	3.4428	2.6470	2.4414
H8	4.3468	4.3841	4.3842	3.8966	2.4692	3.3149	2.1954		1.0844	2.4838	3.0800	2.1230
C9	4.3435	4.0010	4.0018	3.6482	2.3286	2.3996	1.4794	1.0844		2.1122	2.0982	1.3323
H10	6.4557	5.9913	5.9924	5.7324	4.4406	3.9515	3.4428	2.4838	2.1122		1.8628	1.0838
H11	5.8689	5.0164	5.0184	4.9359	3.9545	2.5801	2.6470	3.0800	2.0982	1.8628		1.0853
C12	5.5749	4.9935	4.9949	4.7728	3.5680	2.8683	2.4414	2.1230	1.3323	1.0838	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.747	H1	C4	H3	110.739
H1	C4	O5	105.719	H2	C4	H3	108.885
H2	C4	O5	110.367	H3	C4	O5	110.366
C4	O5	C7	115.119	O5	C7	O6	123.278
O5	C7	C9	110.929	O6	C7	C9	125.793
C7	C9	H8	116.975	C7	C9	C12	120.432
H8	C9	C12	122.593	C9	C12	H10	121.566
C9	C12	H11	120.078	H10	C12	H11	118.356

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

using model chemistry: B1B95/6-31+G**

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	0.160
2	H	0.174
3	H	0.174
4	C	-0.202
5	O	-0.292
6	O	-0.488
7	C	0.186
8	H	0.164
9	C	0.141
10	H	0.158
11	H	0.183
12	C	-0.360

	x	y	z	Total
	-0.094	-1.568	-0.001	1.571
CHELPG
AIM
ESP

	x	y	z
x	11.318	0.553	-0.000
y	0.553	7.653	0.000
z	-0.000	0.000	5.344

<r²>	176.524
(<r²>)^1/2	13.286

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

using model chemistry: B1B95/6-31+G**

States and conformations

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