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	hartrees
Energy at 0K	-305.927359
Energy at 298.15K	-305.934040
HF Energy	-304.811273
Nuclear repulsion energy	220.469158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3588	92.96
2	A'	3235	3071	2.52
3	A'	3214	3051	1.99
4	A'	3173	3013	9.11
5	A'	3071	2916	11.53
6	A'	1812	1721	303.26
7	A'	1710	1624	23.87
8	A'	1501	1425	12.96
9	A'	1416	1344	10.76
10	A'	1397	1326	88.23
11	A'	1333	1266	3.03
12	A'	1294	1229	4.07
13	A'	1204	1143	190.09
14	A'	1131	1073	36.84
15	A'	981	931	17.76
16	A'	887	842	23.20
17	A'	626	595	51.24
18	A'	499	474	2.25
19	A'	385	365	3.21
20	A'	193	183	0.95
21	A"	3144	2985	7.85
22	A"	1494	1419	7.65
23	A"	1076	1022	2.61
24	A"	1018	967	34.97
25	A"	864	820	10.31
26	A"	699	663	31.35
27	A"	578	549	79.44
28	A"	208	197	0.16
29	A"	195	185	0.67
30	A"	95	91	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	-0.373	0.000
C2	0.000	0.608	0.000
C3	1.297	0.279	0.000
C4	2.410	1.270	0.000
O5	-0.670	-1.662	0.000
O6	-2.273	-0.079	0.000
H7	-0.322	1.640	0.000
H8	1.558	-0.772	0.000
H9	2.035	2.291	0.000
H10	3.045	1.132	0.875
H11	3.045	1.132	-0.875
H12	-1.482	-2.190	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4713	2.4806	3.8726	1.3575	1.2124	2.1571	2.6847	4.1115	4.4929	4.4929	1.8567
C2	1.4713		1.3378	2.4995	2.3667	2.3741	1.0810	2.0814	2.6409	3.2116	3.2116	3.1657
C3	2.4806	1.3378		1.4906	2.7636	3.5874	2.1144	1.0831	2.1431	2.1333	2.1333	3.7170
C4	3.8726	2.4995	1.4906		4.2529	4.8732	2.7565	2.2127	1.0876	1.0903	1.0903	5.2076
O5	1.3575	2.3667	2.7636	4.2529		2.2526	3.3203	2.3998	4.7901	4.7306	4.7306	0.9682
O6	1.2124	2.3741	3.5874	4.8732	2.2526		2.6002	3.8932	4.9165	5.5238	5.5238	2.2539
H7	2.1571	1.0810	2.1144	2.7565	3.3203	2.6002		3.0579	2.4447	3.5155	3.5155	4.0013
H8	2.6847	2.0814	1.0831	2.2127	2.3998	3.8932	3.0579		3.0998	2.5695	2.5695	3.3547
H9	4.1115	2.6409	2.1431	1.0876	4.7901	4.9165	2.4447	3.0998		1.7692	1.7692	5.6960
H10	4.4929	3.2116	2.1333	1.0903	4.7306	5.5238	3.5155	2.5695	1.7692		1.7508	5.6830
H11	4.4929	3.2116	2.1333	1.0903	4.7306	5.5238	3.5155	2.5695	1.7692	1.7508		5.6830
H12	1.8567	3.1657	3.7170	5.2076	0.9682	2.2539	4.0013	3.3547	5.6960	5.6830	5.6830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.959	C1	C2	H7	114.514
C1	O5	H12	104.707	C2	C1	O5	113.516
C2	C1	O6	124.129	C2	C3	C4	124.097
C2	C3	H8	118.198	C3	C2	H7	121.527
C3	C4	H9	111.499	C3	C4	H10	110.539
C3	C4	H11	110.539	C4	C3	H8	117.705
O5	C1	O6	122.355	H9	C4	H10	108.653
H9	C4	H11	108.653	H10	C4	H11	106.813

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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