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	hartrees
Energy at 0K	-305.593916
Energy at 298.15K	-305.600554
HF Energy	-304.691285
Nuclear repulsion energy	219.339295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3540	69.58
2	A'	3219	3066	4.78
3	A'	3205	3052	4.08
4	A'	3150	3000	14.70
5	A'	3062	2916	16.66
6	A'	1858	1769	350.03
7	A'	1748	1665	16.83
8	A'	1538	1465	10.15
9	A'	1468	1398	7.11
10	A'	1433	1365	81.50
11	A'	1362	1297	2.97
12	A'	1331	1267	2.74
13	A'	1248	1188	213.87
14	A'	1147	1092	25.90
15	A'	999	951	10.39
16	A'	902	859	19.12
17	A'	634	604	56.76
18	A'	503	479	3.51
19	A'	388	369	3.99
20	A'	198	188	0.90
21	A"	3125	2976	16.46
22	A"	1528	1455	7.42
23	A"	1102	1050	1.22
24	A"	1008	960	33.50
25	A"	847	806	20.90
26	A"	699	665	65.59
27	A"	595	566	74.09
28	A"	197	188	0.43
29	A"	190	181	0.17
30	A"	89	85	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.101	-0.378	0.000
C2	0.000	0.611	0.000
C3	1.301	0.284	0.000
C4	2.421	1.283	0.000
O5	-0.673	-1.671	0.000
O6	-2.283	-0.088	0.000
H7	-0.333	1.647	0.000
H8	1.580	-0.770	0.000
H9	2.041	2.311	0.000
H10	3.060	1.148	0.883
H11	3.060	1.148	-0.883
H12	-1.487	-2.211	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4796	2.4915	3.8934	1.3617	1.2177	2.1657	2.7093	4.1351	4.5184	4.5184	1.8735
C2	1.4796		1.3420	2.5123	2.3789	2.3877	1.0885	2.0987	2.6562	3.2295	3.2295	3.1899
C3	2.4915	1.3420		1.5004	2.7782	3.6039	2.1286	1.0901	2.1579	2.1489	2.1489	3.7417
C4	3.8934	2.5123	1.5004		4.2773	4.8996	2.7779	2.2185	1.0959	1.0982	1.0982	5.2421
O5	1.3617	2.3789	2.7782	4.2773		2.2580	3.3353	2.4265	4.8186	4.7600	4.7600	0.9772
O6	1.2177	2.3877	3.6039	4.8996	2.2580		2.6101	3.9231	4.9449	5.5545	5.5545	2.2676
H7	2.1657	1.0885	2.1286	2.7779	3.3353	2.6101		3.0829	2.4651	3.5412	3.5412	4.0272
H8	2.7093	2.0987	1.0901	2.2185	2.4265	3.9231	3.0829		3.1154	2.5784	2.5784	3.3889
H9	4.1351	2.6562	2.1579	1.0959	4.8186	4.9449	2.4651	3.1154		1.7804	1.7804	5.7355
H10	4.5184	3.2295	2.1489	1.0982	4.7600	5.5545	3.5412	2.5784	1.7804		1.7660	5.7216
H11	4.5184	3.2295	2.1489	1.0982	4.7600	5.5545	3.5412	2.5784	1.7804	1.7660		5.7216
H12	1.8735	3.1899	3.7417	5.2421	0.9772	2.2676	4.0272	3.3889	5.7355	5.7216	5.7216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.948	C1	C2	H7	114.117
C1	O5	H12	105.270	C2	C1	O5	113.638
C2	C1	O6	124.275	C2	C3	C4	124.130
C2	C3	H8	118.924	C3	C2	H7	121.935
C3	C4	H9	111.481	C3	C4	H10	110.620
C3	C4	H11	110.620	C4	C3	H8	116.946
O5	C1	O6	122.087	H9	C4	H10	108.472
H9	C4	H11	108.472	H10	C4	H11	107.033

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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