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	hartrees
Energy at 0K	-305.428147
Energy at 298.15K	-305.434978
HF Energy	-304.694484
Nuclear repulsion energy	221.200932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3902	3613	103.74
2	A'	3332	3085	3.59
3	A'	3317	3071	3.41
4	A'	3257	3016	14.11
5	A'	3164	2929	15.76
6	A'	1959	1813	472.70
7	A'	1834	1698	18.07
8	A'	1585	1468	12.18
9	A'	1519	1406	9.70
10	A'	1486	1376	116.35
11	A'	1412	1307	3.33
12	A'	1378	1276	4.78
13	A'	1298	1201	226.00
14	A'	1185	1097	23.61
15	A'	1033	956	7.84
16	A'	939	869	18.66
17	A'	662	613	62.58
18	A'	525	486	4.67
19	A'	402	372	4.10
20	A'	204	189	1.16
21	A"	3227	2988	15.78
22	A"	1577	1460	8.22
23	A"	1153	1068	2.34
24	A"	1066	987	37.49
25	A"	909	842	24.54
26	A"	739	684	62.02
27	A"	609	564	91.10
28	A"	209	193	0.33
29	A"	199	185	0.23
30	A"	98	90	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.093	-0.379	0.000
C2	0.000	0.608	0.000
C3	1.288	0.285	0.000
C4	2.406	1.276	0.000
O5	-0.673	-1.657	0.000
O6	-2.261	-0.091	0.000
H7	-0.334	1.634	0.000
H8	1.564	-0.760	0.000
H9	2.035	2.298	0.000
H10	3.039	1.137	0.876
H11	3.039	1.137	-0.876
H12	-1.469	-2.203	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4728	2.4722	3.8705	1.3455	1.2031	2.1517	2.6843	4.1179	4.4878	4.4878	1.8620
C2	1.4728		1.3279	2.4967	2.3634	2.3667	1.0794	2.0779	2.6459	3.2066	3.2066	3.1715
C3	2.4722	1.3279		1.4935	2.7609	3.5692	2.1098	1.0812	2.1473	2.1350	2.1350	3.7140
C4	3.8705	2.4967	1.4935		4.2529	4.8629	2.7630	2.2034	1.0870	1.0897	1.0897	5.2075
O5	1.3455	2.3634	2.7609	4.2529		2.2305	3.3092	2.4108	4.7945	4.7286	4.7286	0.9647
O6	1.2031	2.3667	3.5692	4.8629	2.2305		2.5865	3.8833	4.9163	5.5106	5.5106	2.2555
H7	2.1517	1.0794	2.1098	2.7630	3.3092	2.5865		3.0554	2.4609	3.5201	3.5201	4.0014
H8	2.6843	2.0779	1.0812	2.2034	2.4108	3.8833	3.0554		3.0945	2.5579	2.5579	3.3589
H9	4.1179	2.6459	2.1473	1.0870	4.7945	4.9163	2.4609	3.0945		1.7668	1.7668	5.7047
H10	4.4878	3.2066	2.1350	1.0897	4.7286	5.5106	3.5201	2.5579	1.7668		1.7518	5.6787
H11	4.4878	3.2066	2.1350	1.0897	4.7286	5.5106	3.5201	2.5579	1.7668	1.7518		5.6787
H12	1.8620	3.1715	3.7140	5.2075	0.9647	2.2555	4.0014	3.3589	5.7047	5.6787	5.6787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.858	C1	C2	H7	114.050
C1	O5	H12	106.246	C2	C1	O5	113.909
C2	C1	O6	124.058	C2	C3	C4	124.373
C2	C3	H8	118.845	C3	C2	H7	122.092
C3	C4	H9	111.661	C3	C4	H10	110.502
C3	C4	H11	110.502	C4	C3	H8	116.782
O5	C1	O6	122.033	H9	C4	H10	108.522
H9	C4	H11	108.522	H10	C4	H11	106.984

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

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

States and conformations

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