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	hartrees
Energy at 0K	-305.935495
Energy at 298.15K	-305.942143
HF Energy	-304.823466
Nuclear repulsion energy	220.482328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3600	95.50
2	A'	3236	3079	2.32
3	A'	3215	3059	1.76
4	A'	3177	3022	8.64
5	A'	3074	2925	11.26
6	A'	1802	1715	322.97
7	A'	1708	1625	24.94
8	A'	1500	1427	13.47
9	A'	1417	1349	8.61
10	A'	1392	1325	89.17
11	A'	1335	1270	2.90
12	A'	1298	1235	4.07
13	A'	1203	1145	191.16
14	A'	1130	1075	39.29
15	A'	979	932	19.52
16	A'	886	843	24.48
17	A'	626	596	50.23
18	A'	499	475	2.21
19	A'	384	366	3.21
20	A'	193	184	0.98
21	A"	3146	2994	6.93
22	A"	1494	1422	7.92
23	A"	1075	1023	3.15
24	A"	1016	967	34.98
25	A"	860	818	10.19
26	A"	696	662	30.13
27	A"	575	547	80.75
28	A"	206	196	0.17
29	A"	195	185	0.68
30	A"	93	88	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.094	-0.374	0.000
C2	0.000	0.608	0.000
C3	1.297	0.281	0.000
C4	2.408	1.274	0.000
O5	-0.670	-1.665	0.000
O6	-2.271	-0.082	0.000
H7	-0.323	1.639	0.000
H8	1.563	-0.769	0.000
H9	2.032	2.295	0.000
H10	3.042	1.136	0.876
H11	3.042	1.136	-0.876
H12	-1.483	-2.190	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4702	2.4790	3.8703	1.3582	1.2128	2.1560	2.6860	4.1102	4.4894	4.4894	1.8570
C2	1.4702		1.3372	2.4981	2.3690	2.3739	1.0809	2.0825	2.6408	3.2093	3.2093	3.1665
C3	2.4790	1.3372		1.4901	2.7663	3.5865	2.1140	1.0828	2.1438	2.1316	2.1316	3.7191
C4	3.8703	2.4981	1.4901		4.2553	4.8716	2.7550	2.2106	1.0877	1.0901	1.0901	5.2092
O5	1.3582	2.3690	2.7663	4.2553		2.2511	3.3219	2.4058	4.7932	4.7316	4.7316	0.9679
O6	1.2128	2.3739	3.5865	4.8716	2.2511		2.5998	3.8950	4.9160	5.5211	5.5211	2.2504
H7	2.1560	1.0809	2.1140	2.7550	3.3219	2.5998		3.0586	2.4444	3.5135	3.5135	4.0010
H8	2.6860	2.0825	1.0828	2.2106	2.4058	3.8950	3.0586		3.0991	2.5656	2.5656	3.3609
H9	4.1102	2.6408	2.1438	1.0877	4.7932	4.9160	2.4444	3.0991		1.7693	1.7693	5.6979
H10	4.4894	3.2093	2.1316	1.0901	4.7316	5.5211	3.5135	2.5656	1.7693		1.7512	5.6836
H11	4.4894	3.2093	2.1316	1.0901	4.7316	5.5211	3.5135	2.5656	1.7693	1.7512		5.6836
H12	1.8570	3.1665	3.7191	5.2092	0.9679	2.2504	4.0010	3.3609	5.6979	5.6836	5.6836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.946	C1	C2	H7	114.508
C1	O5	H12	104.695	C2	C1	O5	113.712
C2	C1	O6	124.169	C2	C3	C4	124.053
C2	C3	H8	118.372	C3	C2	H7	121.546
C3	C4	H9	111.581	C3	C4	H10	110.449
C3	C4	H11	110.449	C4	C3	H8	117.575
O5	C1	O6	122.119	H9	C4	H10	108.671
H9	C4	H11	108.671	H10	C4	H11	106.878

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: MP2/Def2TZVPP

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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All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)