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	hartrees
Energy at 0K	-305.651257
Energy at 298.15K	-305.657833
HF Energy	-304.716922
Nuclear repulsion energy	219.717033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3648	84.95
2	A'	3272	3083	4.17
3	A'	3254	3067	3.55
4	A'	3202	3017	15.27
5	A'	3104	2925	18.81
6	A'	1873	1765	427.82
7	A'	1765	1663	25.41
8	A'	1540	1451	10.70
9	A'	1468	1384	5.34
10	A'	1423	1341	105.14
11	A'	1367	1289	3.98
12	A'	1338	1261	5.67
13	A'	1242	1171	199.41
14	A'	1150	1083	32.06
15	A'	1000	942	11.91
16	A'	904	852	22.26
17	A'	638	601	55.04
18	A'	507	478	2.91
19	A'	388	366	3.96
20	A'	197	186	1.02
21	A"	3175	2991	14.12
22	A"	1524	1436	7.07
23	A"	1097	1034	4.72
24	A"	1006	948	37.84
25	A"	837	789	19.81
26	A"	691	651	33.59
27	A"	550	518	100.87
28	A"	188	177	0.34
29	A"	183	172	0.22
30	A"	71	67	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.383	0.000
C2	0.000	0.609	0.000
C3	1.301	0.287	0.000
C4	2.414	1.292	0.000
O5	-0.674	-1.674	0.000
O6	-2.276	-0.091	0.000
H7	-0.337	1.638	0.000
H8	1.581	-0.760	0.000
H9	2.030	2.311	0.000
H10	3.049	1.159	0.879
H11	3.049	1.159	-0.879
H12	-1.470	-2.223	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4800	2.4905	3.8910	1.3585	1.2144	2.1599	2.7050	4.1289	4.5102	4.5102	1.8771
C2	1.4800		1.3401	2.5088	2.3808	2.3817	1.0823	2.0915	2.6495	3.2199	3.2199	3.1913
C3	2.4905	1.3401		1.4996	2.7832	3.5971	2.1227	1.0841	2.1517	2.1416	2.1416	3.7391
C4	3.8910	2.5088	1.4996		4.2817	4.8902	2.7726	2.2146	1.0896	1.0919	1.0919	5.2387
O5	1.3585	2.3808	2.7832	4.2817		2.2527	3.3292	2.4330	4.8165	4.7597	4.7597	0.9673
O6	1.2144	2.3817	3.5971	4.8902	2.2527		2.5983	3.9149	4.9315	5.5398	5.5398	2.2796
H7	2.1599	1.0823	2.1227	2.7726	3.3292	2.5983		3.0704	2.4610	3.5300	3.5300	4.0241
H8	2.7050	2.0915	1.0841	2.2146	2.4330	3.9149	3.0704		3.1043	2.5706	2.5706	3.3838
H9	4.1289	2.6495	2.1517	1.0896	4.8165	4.9315	2.4610	3.1043		1.7713	1.7713	5.7287
H10	4.5102	3.2199	2.1416	1.0919	4.7597	5.5398	3.5300	2.5706	1.7713		1.7574	5.7122
H11	4.5102	3.2199	2.1416	1.0919	4.7597	5.5398	3.5300	2.5706	1.7713	1.7574		5.7122
H12	1.8771	3.1913	3.7391	5.2387	0.9673	2.2796	4.0241	3.3838	5.7287	5.7122	5.7122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.971	C1	C2	H7	114.000
C1	O5	H12	106.406	C2	C1	O5	113.945
C2	C1	O6	123.937	C2	C3	C4	124.038
C2	C3	H8	118.879	C3	C2	H7	122.029
C3	C4	H9	111.430	C3	C4	H10	110.475
C3	C4	H11	110.475	C4	C3	H8	117.083
O5	C1	O6	122.118	H9	C4	H10	108.578
H9	C4	H11	108.578	H10	C4	H11	107.179

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

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

States and conformations

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