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	hartrees
Energy at 0K	-305.664826
Energy at 298.15K	-305.671514
HF Energy	-304.721910
Nuclear repulsion energy	218.937402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3608	74.65
2	A'	3223	3054	4.56
3	A'	3207	3038	3.66
4	A'	3157	2990	13.38
5	A'	3058	2897	19.64
6	A'	1875	1776	349.04
7	A'	1743	1651	17.69
8	A'	1486	1408	10.13
9	A'	1430	1355	88.88
10	A'	1419	1344	2.29
11	A'	1330	1260	4.92
12	A'	1292	1224	6.48
13	A'	1247	1181	206.66
14	A'	1132	1073	15.93
15	A'	985	933	9.53
16	A'	893	846	18.59
17	A'	637	604	55.17
18	A'	501	475	3.07
19	A'	385	364	3.16
20	A'	195	184	0.88
21	A"	3130	2965	14.87
22	A"	1479	1401	6.41
23	A"	1074	1018	2.53
24	A"	1009	956	30.29
25	A"	865	819	16.80
26	A"	702	665	38.98
27	A"	581	550	77.22
28	A"	205	194	0.21
29	A"	194	184	0.55
30	A"	98	93	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.112	-0.378	0.000
C2	0.000	0.613	0.000
C3	1.307	0.278	0.000
C4	2.438	1.274	0.000
O5	-0.685	-1.667	0.000
O6	-2.286	-0.080	0.000
H7	-0.330	1.658	0.000
H8	1.575	-0.786	0.000
H9	2.064	2.312	0.000
H10	3.080	1.130	0.889
H11	3.080	1.130	-0.889
H12	-1.500	-2.196	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4893	2.5060	3.9150	1.3575	1.2117	2.1810	2.7175	4.1617	4.5424	4.5424	1.8587
C2	1.4893		1.3492	2.5258	2.3808	2.3886	1.0959	2.1070	2.6732	3.2471	3.2471	3.1842
C3	2.5060	1.3492		1.5066	2.7845	3.6107	2.1409	1.0979	2.1698	2.1585	2.1585	3.7415
C4	3.9150	2.5258	1.5066		4.2898	4.9139	2.7945	2.2334	1.1034	1.1059	1.1059	5.2481
O5	1.3575	2.3808	2.7845	4.2898		2.2541	3.3439	2.4260	4.8363	4.7741	4.7741	0.9710
O6	1.2117	2.3886	3.6107	4.9139	2.2541		2.6164	3.9252	4.9641	5.5720	5.5720	2.2575
H7	2.1810	1.0959	2.1409	2.7945	3.3439	2.6164		3.0991	2.4818	3.5633	3.5633	4.0275
H8	2.7175	2.1070	1.0979	2.2334	2.4260	3.9252	3.0991		3.1365	2.5938	2.5938	3.3824
H9	4.1617	2.6732	2.1698	1.1034	4.8363	4.9641	2.4818	3.1365		1.7940	1.7940	5.7462
H10	4.5424	3.2471	2.1585	1.1059	4.7741	5.5720	3.5633	2.5938	1.7940		1.7780	5.7293
H11	4.5424	3.2471	2.1585	1.1059	4.7741	5.5720	3.5633	2.5938	1.7940	1.7780		5.7293
H12	1.8587	3.1842	3.7415	5.2481	0.9710	2.2575	4.0275	3.3824	5.7462	5.7293	5.7293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.908	C1	C2	H7	114.196
C1	O5	H12	104.708	C2	C1	O5	113.428
C2	C1	O6	124.019	C2	C3	C4	124.281
C2	C3	H8	118.502	C3	C2	H7	121.896
C3	C4	H9	111.546	C3	C4	H10	110.491
C3	C4	H11	110.491	C4	C3	H8	117.217
O5	C1	O6	122.553	H9	C4	H10	108.588
H9	C4	H11	108.588	H10	C4	H11	106.999

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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