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	hartrees
Energy at 0K	-305.664418
Energy at 298.15K	-305.670960
HF Energy	-304.715917
Nuclear repulsion energy	219.327009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3628	79.04
2	A'	3261	3083	4.51
3	A'	3244	3067	3.56
4	A'	3189	3015	15.82
5	A'	3093	2925	19.54
6	A'	1822	1723	425.16
7	A'	1737	1642	28.62
8	A'	1536	1452	10.96
9	A'	1464	1384	4.61
10	A'	1408	1331	96.17
11	A'	1360	1286	4.69
12	A'	1333	1260	5.14
13	A'	1229	1162	188.40
14	A'	1145	1082	37.75
15	A'	993	939	12.94
16	A'	896	847	22.40
17	A'	630	596	52.57
18	A'	502	474	3.06
19	A'	386	365	4.07
20	A'	196	185	0.95
21	A"	3162	2989	14.67
22	A"	1521	1438	6.95
23	A"	1093	1033	4.47
24	A"	999	945	37.08
25	A"	827	781	21.41
26	A"	684	647	33.20
27	A"	547	517	96.47
28	A"	187	176	0.34
29	A"	181	172	0.18
30	A"	70	66	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.380	0.000
C2	0.000	0.611	0.000
C3	1.304	0.285	0.000
C4	2.419	1.288	0.000
O5	-0.675	-1.675	0.000
O6	-2.283	-0.087	0.000
H7	-0.333	1.641	0.000
H8	1.581	-0.764	0.000
H9	2.037	2.309	0.000
H10	3.054	1.153	0.879
H11	3.054	1.153	-0.879
H12	-1.476	-2.220	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4792	2.4925	3.8933	1.3626	1.2204	2.1609	2.7071	4.1308	4.5126	4.5126	1.8786
C2	1.4792		1.3437	2.5125	2.3833	2.3873	1.0829	2.0950	2.6523	3.2237	3.2237	3.1926
C3	2.4925	1.3437		1.5003	2.7851	3.6060	2.1258	1.0847	2.1528	2.1422	2.1422	3.7421
C4	3.8933	2.5125	1.5003		4.2842	4.8994	2.7755	2.2161	1.0902	1.0925	1.0925	5.2424
O5	1.3626	2.3833	2.7851	4.2842		2.2603	3.3336	2.4334	4.8196	4.7616	4.7616	0.9691
O6	1.2204	2.3873	3.6060	4.8994	2.2603		2.6051	3.9232	4.9403	5.5490	5.5490	2.2809
H7	2.1609	1.0829	2.1258	2.7755	3.3336	2.6051		3.0738	2.4631	3.5333	3.5333	4.0267
H8	2.7071	2.0950	1.0847	2.2161	2.4334	3.9232	3.0738		3.1062	2.5718	2.5718	3.3867
H9	4.1308	2.6523	2.1528	1.0902	4.8196	4.9403	2.4631	3.1062		1.7727	1.7727	5.7322
H10	4.5126	3.2237	2.1422	1.0925	4.7616	5.5490	3.5333	2.5718	1.7727		1.7586	5.7158
H11	4.5126	3.2237	2.1422	1.0925	4.7616	5.5490	3.5333	2.5718	1.7727	1.7586		5.7158
H12	1.8786	3.1926	3.7421	5.2424	0.9691	2.2809	4.0267	3.3867	5.7322	5.7158	5.7158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.929	C1	C2	H7	114.109
C1	O5	H12	106.117	C2	C1	O5	113.934
C2	C1	O6	124.056	C2	C3	C4	124.024
C2	C3	H8	118.854	C3	C2	H7	121.962
C3	C4	H9	111.432	C3	C4	H10	110.434
C3	C4	H11	110.434	C4	C3	H8	117.122
O5	C1	O6	122.010	H9	C4	H10	108.615
H9	C4	H11	108.615	H10	C4	H11	107.187

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

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

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/6-31+G**

States and conformations

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