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	hartrees
Energy at 0K	-305.183054
Energy at 298.15K	-305.189538
HF Energy	-304.598133
Nuclear repulsion energy	214.561035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3488	54.97
2	A'	3198	3080	11.74
3	A'	3187	3069	3.12
4	A'	3127	3011	23.36
5	A'	3016	2905	24.30
6	A'	1714	1650	133.42
7	A'	1624	1564	121.92
8	A'	1534	1477	9.26
9	A'	1466	1412	9.01
10	A'	1358	1308	26.09
11	A'	1332	1283	17.28
12	A'	1322	1273	18.16
13	A'	1171	1128	102.77
14	A'	1101	1061	138.59
15	A'	970	934	34.77
16	A'	830	799	62.74
17	A'	589	567	45.94
18	A'	484	466	3.67
19	A'	376	362	5.53
20	A'	190	183	0.46
21	A"	3105	2991	24.81
22	A"	1517	1461	10.95
23	A"	1101	1060	0.64
24	A"	997	960	54.94
25	A"	819	789	12.60
26	A"	650	626	66.16
27	A"	566	545	135.93
28	A"	193	186	0.41
29	A"	188	181	0.74
30	A"	98	94	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.120	-0.361	0.000
C2	0.000	0.628	0.000
C3	1.325	0.283	0.000
C4	2.468	1.293	0.000
O5	-0.674	-1.709	0.000
O6	-2.347	-0.075	0.000
H7	-0.320	1.675	0.000
H8	1.589	-0.781	0.000
H9	2.087	2.329	0.000
H10	3.108	1.155	0.891
H11	3.108	1.155	-0.891
H12	-1.449	-2.322	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4936	2.5279	3.9503	1.4201	1.2603	2.1866	2.7406	4.1853	4.5786	4.5786	1.9890
C2	1.4936		1.3695	2.5560	2.4321	2.4501	1.0944	2.1237	2.6924	3.2760	3.2760	3.2870
C3	2.5279	1.3695		1.5256	2.8214	3.6895	2.1553	1.0959	2.1839	2.1756	2.1756	3.8054
C4	3.9503	2.5560	1.5256		4.3453	5.0056	2.8141	2.2532	1.1038	1.1057	1.1057	5.3305
O5	1.4201	2.4321	2.8214	4.3453		2.3387	3.4019	2.4449	4.8915	4.8265	4.8265	0.9888
O6	1.2603	2.4501	3.6895	5.0056	2.3387		2.6775	3.9985	5.0439	5.6627	5.6627	2.4198
H7	2.1866	1.0944	2.1553	2.8141	3.4019	2.6775		3.1105	2.4947	3.5803	3.5803	4.1531
H8	2.7406	2.1237	1.0959	2.2532	2.4449	3.9985	3.1105		3.1502	2.6173	2.6173	3.4062
H9	4.1853	2.6924	2.1839	1.1038	4.8915	5.0439	2.4947	3.1502		1.7933	1.7933	5.8429
H10	4.5786	3.2760	2.1756	1.1057	4.8265	5.6627	3.5803	2.6173	1.7933		1.7813	5.8010
H11	4.5786	3.2760	2.1756	1.1057	4.8265	5.6627	3.5803	2.6173	1.7933	1.7813		5.8010
H12	1.9890	3.2870	3.8054	5.3305	0.9888	2.4198	4.1531	3.4062	5.8429	5.8010	5.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.932	C1	C2	H7	114.435
C1	O5	H12	110.031	C2	C1	O5	113.148
C2	C1	O6	125.454	C2	C3	C4	123.891
C2	C3	H8	118.526	C3	C2	H7	121.634
C3	C4	H9	111.302	C3	C4	H10	110.534
C3	C4	H11	110.534	C4	C3	H8	117.582
O5	C1	O6	121.398	H9	C4	H10	108.516
H9	C4	H11	108.516	H10	C4	H11	107.318

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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