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	hartrees
Energy at 0K	-305.633030
Energy at 298.15K	-305.639704
HF Energy	-304.707870
Nuclear repulsion energy	219.991142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3644	72.44
2	A'	3277	3072	4.81
3	A'	3261	3057	4.64
4	A'	3211	3010	15.08
5	A'	3113	2918	17.64
6	A'	1909	1790	337.96
7	A'	1780	1669	17.45
8	A'	1551	1454	7.84
9	A'	1476	1384	5.65
10	A'	1445	1354	99.27
11	A'	1370	1285	3.12
12	A'	1338	1254	4.86
13	A'	1254	1176	207.76
14	A'	1153	1081	25.20
15	A'	1005	942	9.08
16	A'	909	853	18.74
17	A'	640	600	57.98
18	A'	508	477	3.15
19	A'	389	365	3.97
20	A'	198	186	0.95
21	A"	3184	2985	17.59
22	A"	1540	1444	5.66
23	A"	1107	1038	2.23
24	A"	1023	959	29.08
25	A"	851	798	18.61
26	A"	700	656	58.70
27	A"	590	553	79.99
28	A"	198	185	0.37
29	A"	192	180	0.15
30	A"	87	81	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.383	0.000
C2	0.000	0.609	0.000
C3	1.298	0.287	0.000
C4	2.412	1.290	0.000
O5	-0.670	-1.670	0.000
O6	-2.275	-0.093	0.000
H7	-0.335	1.637	0.000
H8	1.578	-0.760	0.000
H9	2.029	2.309	0.000
H10	3.047	1.159	0.878
H11	3.047	1.159	-0.878
H12	-1.470	-2.212	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4803	2.4889	3.8891	1.3568	1.2116	2.1601	2.7032	4.1270	4.5095	4.5095	1.8661
C2	1.4803		1.3375	2.5063	2.3753	2.3810	1.0819	2.0888	2.6474	3.2181	3.2181	3.1807
C3	2.4889	1.3375		1.4990	2.7754	3.5935	2.1193	1.0835	2.1506	2.1422	2.1422	3.7291
C4	3.8891	2.5063	1.4990		4.2732	4.8869	2.7688	2.2132	1.0890	1.0914	1.0914	5.2280
O5	1.3568	2.3753	2.7754	4.2732		2.2506	3.3245	2.4250	4.8083	4.7526	4.7526	0.9662
O6	1.2116	2.3810	3.5935	4.8869	2.2506		2.5998	3.9104	4.9292	5.5373	5.5373	2.2668
H7	2.1601	1.0819	2.1193	2.7688	3.3245	2.5998		3.0670	2.4574	3.5265	3.5265	4.0132
H8	2.7032	2.0888	1.0835	2.2132	2.4250	3.9104	3.0670		3.1024	2.5711	2.5711	3.3759
H9	4.1270	2.6474	2.1506	1.0890	4.8083	4.9292	2.4574	3.1024		1.7694	1.7694	5.7170
H10	4.5095	3.2181	2.1422	1.0914	4.7526	5.5373	3.5265	2.5711	1.7694		1.7561	5.7038
H11	4.5095	3.2181	2.1422	1.0914	4.7526	5.5373	3.5265	2.5711	1.7694	1.7561		5.7038
H12	1.8661	3.1807	3.7291	5.2280	0.9662	2.2668	4.0132	3.3759	5.7170	5.7038	5.7038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.005	C1	C2	H7	114.032
C1	O5	H12	105.665	C2	C1	O5	113.630
C2	C1	O6	124.079	C2	C3	C4	124.062
C2	C3	H8	118.887	C3	C2	H7	121.962
C3	C4	H9	111.414	C3	C4	H10	110.596
C3	C4	H11	110.596	C4	C3	H8	117.051
O5	C1	O6	122.291	H9	C4	H10	108.487
H9	C4	H11	108.487	H10	C4	H11	107.125

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

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

States and conformations

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