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	hartrees
Energy at 0K	-303.520758
Energy at 298.15K	-303.527597
HF Energy	-302.991913
Nuclear repulsion energy	219.346319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3452	42.17
2	A'	3283	3068	3.99
3	A'	3274	3059	0.44
4	A'	3198	2988	13.47
5	A'	3122	2918	11.67
6	A'	1866	1744	283.49
7	A'	1785	1668	12.68
8	A'	1610	1504	12.39
9	A'	1527	1427	8.53
10	A'	1451	1356	55.89
11	A'	1415	1322	4.98
12	A'	1387	1296	0.10
13	A'	1223	1143	170.69
14	A'	1138	1063	108.82
15	A'	1005	939	9.21
16	A'	898	839	21.81
17	A'	644	602	60.65
18	A'	512	479	4.44
19	A'	406	380	4.17
20	A'	212	198	0.47
21	A"	3174	2966	14.26
22	A"	1604	1499	9.35
23	A"	1174	1097	0.07
24	A"	1071	1001	54.80
25	A"	921	861	15.42
26	A"	722	675	57.52
27	A"	577	539	139.92
28	A"	215	201	0.38
29	A"	196	184	0.67
30	A"	117	109	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.109	-0.345	0.000
C2	0.000	0.631	0.000
C3	1.279	0.269	0.000
C4	2.439	1.236	0.000
O5	-0.659	-1.651	0.000
O6	-2.298	-0.073	0.000
H7	-0.311	1.665	0.000
H8	1.522	-0.786	0.000
H9	2.090	2.269	0.000
H10	3.065	1.079	0.882
H11	3.065	1.079	-0.882
H12	-1.432	-2.257	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4770	2.4657	3.8842	1.3809	1.2203	2.1633	2.6674	4.1313	4.4972	4.4972	1.9387
C2	1.4770		1.3295	2.5130	2.3743	2.4037	1.0805	2.0790	2.6558	3.2205	3.2205	3.2227
C3	2.4657	1.3295		1.5103	2.7274	3.5939	2.1163	1.0820	2.1587	2.1499	2.1499	3.7049
C4	3.8842	2.5130	1.5103		4.2342	4.9149	2.7828	2.2202	1.0906	1.0927	1.0927	5.2136
O5	1.3809	2.3743	2.7274	4.2342		2.2753	3.3342	2.3458	4.7876	4.7001	4.7001	0.9823
O6	1.2203	2.4037	3.5939	4.9149	2.2753		2.6409	3.8862	4.9744	5.5560	5.5560	2.3494
H7	2.1633	1.0805	2.1163	2.7828	3.3342	2.6409		3.0605	2.4752	3.5377	3.5377	4.0793
H8	2.6674	2.0790	1.0820	2.2202	2.3458	3.8862	3.0605		3.1075	2.5757	2.5757	3.2995
H9	4.1313	2.6558	2.1587	1.0906	4.7876	4.9744	2.4752	3.1075		1.7737	1.7737	5.7347
H10	4.4972	3.2205	2.1499	1.0927	4.7001	5.5560	3.5377	2.5757	1.7737		1.7634	5.6675
H11	4.4972	3.2205	2.1499	1.0927	4.7001	5.5560	3.5377	2.5757	1.7737	1.7634		5.6675
H12	1.9387	3.2227	3.7049	5.2136	0.9823	2.3494	4.0793	3.2995	5.7347	5.6675	5.6675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.858	C1	C2	H7	114.643
C1	O5	H12	109.083	C2	C1	O5	112.320
C2	C1	O6	125.775	C2	C3	C4	124.366
C2	C3	H8	118.756	C3	C2	H7	122.499
C3	C4	H9	111.171	C3	C4	H10	110.334
C3	C4	H11	110.334	C4	C3	H8	116.878
O5	C1	O6	121.905	H9	C4	H10	108.659
H9	C4	H11	108.659	H10	C4	H11	107.586

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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