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	hartrees
Energy at 0K	-305.599376
Energy at 298.15K	-305.606074
HF Energy	-304.692978
Nuclear repulsion energy	220.197055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3547	79.46
2	A'	3255	3054	3.48
3	A'	3238	3039	3.36
4	A'	3189	2992	12.66
5	A'	3098	2907	13.24
6	A'	1922	1803	368.64
7	A'	1782	1672	16.85
8	A'	1549	1453	11.41
9	A'	1478	1387	10.84
10	A'	1454	1364	93.29
11	A'	1375	1290	2.92
12	A'	1341	1258	3.94
13	A'	1267	1189	224.31
14	A'	1158	1086	22.02
15	A'	1011	948	9.57
16	A'	915	859	19.67
17	A'	645	605	59.82
18	A'	513	481	3.79
19	A'	392	368	3.94
20	A'	200	187	1.00
21	A"	3163	2968	13.43
22	A"	1538	1443	8.31
23	A"	1111	1043	1.28
24	A"	1020	957	35.46
25	A"	862	809	20.37
26	A"	708	664	59.54
27	A"	597	560	85.47
28	A"	201	188	0.44
29	A"	193	182	0.20
30	A"	92	86	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.103	-0.378	0.000
C2	0.000	0.609	0.000
C3	1.296	0.279	0.000
C4	2.419	1.271	0.000
O5	-0.675	-1.660	0.000
O6	-2.274	-0.077	0.000
H7	-0.336	1.642	0.000
H8	1.575	-0.773	0.000
H9	2.045	2.298	0.000
H10	3.055	1.131	0.881
H11	3.055	1.131	-0.881
H12	-1.473	-2.214	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4801	2.4877	3.8892	1.3517	1.2094	2.1612	2.7067	4.1321	4.5104	4.5104	1.8725
C2	1.4801		1.3374	2.5082	2.3673	2.3757	1.0865	2.0948	2.6527	3.2222	3.2222	3.1839
C3	2.4877	1.3374		1.4981	2.7655	3.5884	2.1259	1.0884	2.1533	2.1437	2.1437	3.7265
C4	3.8892	2.5082	1.4981		4.2622	4.8834	2.7795	2.2114	1.0932	1.0956	1.0956	5.2246
O5	1.3517	2.3673	2.7655	4.2622		2.2504	3.3199	2.4185	4.8030	4.7415	4.7415	0.9715
O6	1.2094	2.3757	3.5884	4.8834	2.2504		2.5915	3.9115	4.9297	5.5353	5.5353	2.2816
H7	2.1612	1.0865	2.1259	2.7795	3.3199	2.5915		3.0791	2.4693	3.5402	3.5402	4.0203
H8	2.7067	2.0948	1.0884	2.2114	2.4185	3.9115	3.0791		3.1069	2.5677	2.5677	3.3716
H9	4.1321	2.6527	2.1533	1.0932	4.8030	4.9297	2.4693	3.1069		1.7772	1.7772	5.7218
H10	4.5104	3.2222	2.1437	1.0956	4.7415	5.5353	3.5402	2.5677	1.7772		1.7624	5.6985
H11	4.5104	3.2222	2.1437	1.0956	4.7415	5.5353	3.5402	2.5677	1.7772	1.7624		5.6985
H12	1.8725	3.1839	3.7265	5.2246	0.9715	2.2816	4.0203	3.3716	5.7218	5.6985	5.6985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.925	C1	C2	H7	113.833
C1	O5	H12	106.260	C2	C1	O5	113.357
C2	C1	O6	123.774	C2	C3	C4	124.298
C2	C3	H8	119.083	C3	C2	H7	122.241
C3	C4	H9	111.437	C3	C4	H10	110.521
C3	C4	H11	110.521	C4	C3	H8	116.619
O5	C1	O6	122.869	H9	C4	H10	108.570
H9	C4	H11	108.570	H10	C4	H11	107.090

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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