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	hartrees
Energy at 0K	-305.623509
Energy at 298.15K	-305.630022
HF Energy	-304.714973
Nuclear repulsion energy	219.394845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3574	91.98
2	A'	3275	3080	3.43
3	A'	3257	3064	2.77
4	A'	3220	3029	11.48
5	A'	3112	2927	15.49
6	A'	1802	1695	339.46
7	A'	1720	1618	40.17
8	A'	1533	1442	12.67
9	A'	1455	1369	5.17
10	A'	1393	1310	108.28
11	A'	1354	1274	5.79
12	A'	1325	1246	5.58
13	A'	1209	1137	168.71
14	A'	1145	1077	56.79
15	A'	992	933	20.97
16	A'	893	840	27.73
17	A'	624	587	50.46
18	A'	500	470	2.54
19	A'	387	364	3.96
20	A'	195	184	0.91
21	A"	3193	3003	9.62
22	A"	1517	1427	8.15
23	A"	1085	1021	4.21
24	A"	1002	942	38.90
25	A"	816	767	15.27
26	A"	677	637	30.78
27	A"	549	516	99.85
28	A"	190	178	0.20
29	A"	179	169	0.44
30	A"	63	59	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	-0.375	0.000
C2	0.000	0.609	0.000
C3	1.304	0.281	0.000
C4	2.415	1.280	0.000
O5	-0.670	-1.673	0.000
O6	-2.285	-0.079	0.000
H7	-0.327	1.641	0.000
H8	1.576	-0.769	0.000
H9	2.033	2.300	0.000
H10	3.050	1.146	0.878
H11	3.050	1.146	-0.878
H12	-1.478	-2.214	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4729	2.4885	3.8823	1.3663	1.2254	2.1576	2.7007	4.1172	4.5029	4.5029	1.8781
C2	1.4729		1.3448	2.5071	2.3785	2.3866	1.0828	2.0930	2.6449	3.2190	3.2190	3.1863
C3	2.4885	1.3448		1.4945	2.7783	3.6076	2.1239	1.0845	2.1467	2.1369	2.1369	3.7374
C4	3.8823	2.5071	1.4945		4.2716	4.8934	2.7663	2.2147	1.0891	1.0913	1.0913	5.2318
O5	1.3663	2.3785	2.7783	4.2716		2.2692	3.3319	2.4213	4.8062	4.7498	4.7498	0.9722
O6	1.2254	2.3866	3.6076	4.8934	2.2692		2.6062	3.9221	4.9308	5.5442	5.5442	2.2821
H7	2.1576	1.0828	2.1239	2.7663	3.3319	2.6062		3.0705	2.4510	3.5245	3.5245	4.0229
H8	2.7007	2.0930	1.0845	2.2147	2.4213	3.9221	3.0705		3.1031	2.5712	2.5712	3.3787
H9	4.1172	2.6449	2.1467	1.0891	4.8062	4.9308	2.4510	3.1031		1.7709	1.7709	5.7192
H10	4.5029	3.2190	2.1369	1.0913	4.7498	5.5442	3.5245	2.5712	1.7709		1.7552	5.7067
H11	4.5029	3.2190	2.1369	1.0913	4.7498	5.5442	3.5245	2.5712	1.7709	1.7552		5.7067
H12	1.8781	3.1863	3.7374	5.2318	0.9722	2.2821	4.0229	3.3787	5.7192	5.7067	5.7067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.990	C1	C2	H7	114.316
C1	O5	H12	105.620	C2	C1	O5	113.749
C2	C1	O6	124.119	C2	C3	C4	123.934
C2	C3	H8	118.595	C3	C2	H7	121.694
C3	C4	H9	111.425	C3	C4	H10	110.491
C3	C4	H11	110.491	C4	C3	H8	117.471
O5	C1	O6	122.132	H9	C4	H10	108.623
H9	C4	H11	108.623	H10	C4	H11	107.058

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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