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	hartrees
Energy at 0K	-305.590541
Energy at 298.15K	-305.597189
HF Energy	-304.691681
Nuclear repulsion energy	219.490586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3516	70.18
2	A'	3223	3043	4.52
3	A'	3209	3030	3.85
4	A'	3155	2979	14.13
5	A'	3066	2895	16.04
6	A'	1879	1774	351.42
7	A'	1756	1658	16.16
8	A'	1539	1453	10.24
9	A'	1469	1387	8.08
10	A'	1439	1359	84.14
11	A'	1364	1288	2.98
12	A'	1332	1258	3.10
13	A'	1254	1184	216.44
14	A'	1148	1084	24.14
15	A'	1001	946	9.83
16	A'	905	855	19.07
17	A'	637	601	57.53
18	A'	506	477	3.65
19	A'	389	367	3.96
20	A'	198	187	0.91
21	A"	3129	2955	15.89
22	A"	1529	1444	7.54
23	A"	1104	1042	1.24
24	A"	1009	953	33.70
25	A"	850	802	20.81
26	A"	700	661	63.96
27	A"	595	562	76.59
28	A"	198	187	0.44
29	A"	191	180	0.16
30	A"	89	84	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.100	-0.379	0.000
C2	0.000	0.611	0.000
C3	1.301	0.284	0.000
C4	2.419	1.283	0.000
O5	-0.673	-1.670	0.000
O6	-2.281	-0.088	0.000
H7	-0.334	1.646	0.000
H8	1.580	-0.770	0.000
H9	2.039	2.311	0.000
H10	3.058	1.149	0.883
H11	3.058	1.149	-0.883
H12	-1.487	-2.211	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4797	2.4907	3.8923	1.3600	1.2154	2.1652	2.7085	4.1339	4.5170	4.5170	1.8728
C2	1.4797		1.3410	2.5111	2.3779	2.3852	1.0883	2.0978	2.6549	3.2280	3.2280	3.1895
C3	2.4907	1.3410		1.5001	2.7775	3.6004	2.1279	1.0898	2.1573	2.1484	2.1484	3.7409
C4	3.8923	2.5111	1.5001		4.2763	4.8959	2.7770	2.2180	1.0956	1.0979	1.0979	5.2410
O5	1.3600	2.3779	2.7775	4.2763		2.2548	3.3337	2.4264	4.8171	4.7589	4.7589	0.9768
O6	1.2154	2.3852	3.6004	4.8959	2.2548		2.6074	3.9200	4.9411	5.5506	5.5506	2.2665
H7	2.1652	1.0883	2.1279	2.7770	3.3337	2.6074		3.0821	2.4642	3.5401	3.5401	4.0261
H8	2.7085	2.0978	1.0898	2.2180	2.4264	3.9200	3.0821		3.1145	2.5776	2.5776	3.3884
H9	4.1339	2.6549	2.1573	1.0956	4.8171	4.9411	2.4642	3.1145		1.7800	1.7800	5.7340
H10	4.5170	3.2280	2.1484	1.0979	4.7589	5.5506	3.5401	2.5776	1.7800		1.7657	5.7202
H11	4.5170	3.2280	2.1484	1.0979	4.7589	5.5506	3.5401	2.5776	1.7800	1.7657		5.7202
H12	1.8728	3.1895	3.7409	5.2410	0.9768	2.2665	4.0261	3.3884	5.7340	5.7202	5.7202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.941	C1	C2	H7	114.088
C1	O5	H12	105.354	C2	C1	O5	113.663
C2	C1	O6	124.223	C2	C3	C4	124.118
C2	C3	H8	118.945	C3	C2	H7	121.971
C3	C4	H9	111.472	C3	C4	H10	110.612
C3	C4	H11	110.612	C4	C3	H8	116.937
O5	C1	O6	122.114	H9	C4	H10	108.480
H9	C4	H11	108.480	H10	C4	H11	107.042

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

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

States and conformations

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