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	hartrees
Energy at 0K	-305.706008
Energy at 298.15K	-305.712696
HF Energy	-304.762560
Nuclear repulsion energy	220.069344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3667	54.99
2	A'	3206	3062	5.41
3	A'	3191	3048	3.38
4	A'	3137	2996	15.12
5	A'	3045	2908	16.72
6	A'	1900	1815	377.86
7	A'	1756	1677	17.57
8	A'	1521	1453	13.00
9	A'	1453	1388	13.59
10	A'	1439	1375	63.51
11	A'	1354	1293	5.21
12	A'	1325	1266	4.87
13	A'	1269	1212	254.17
14	A'	1140	1089	18.99
15	A'	996	951	8.74
16	A'	903	862	20.70
17	A'	649	620	60.47
18	A'	510	487	3.01
19	A'	389	372	3.43
20	A'	197	188	0.93
21	A"	3109	2969	15.91
22	A"	1509	1442	10.03
23	A"	1091	1042	1.59
24	A"	1004	959	44.47
25	A"	868	829	19.03
26	A"	709	677	51.72
27	A"	592	565	94.80
28	A"	198	189	0.89
29	A"	188	179	0.25
30	A"	92	88	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.104	-0.384	0.000
C2	0.000	0.608	0.000
C3	1.299	0.286	0.000
C4	2.418	1.288	0.000
O5	-0.681	-1.667	0.000
O6	-2.270	-0.091	0.000
H7	-0.338	1.642	0.000
H8	1.577	-0.768	0.000
H9	2.039	2.315	0.000
H10	3.057	1.154	0.881
H11	3.057	1.154	-0.881
H12	-1.471	-2.217	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4841	2.4947	3.8984	1.3502	1.2026	2.1666	2.7082	4.1429	4.5226	4.5226	1.8687
C2	1.4841		1.3387	2.5117	2.3743	2.3750	1.0880	2.0931	2.6594	3.2280	3.2280	3.1847
C3	2.4947	1.3387		1.5019	2.7808	3.5890	2.1260	1.0897	2.1598	2.1493	2.1493	3.7333
C4	3.8984	2.5117	1.5019		4.2815	4.8863	2.7781	2.2211	1.0944	1.0970	1.0970	5.2352
O5	1.3502	2.3743	2.7808	4.2815		2.2379	3.3267	2.4303	4.8219	4.7647	4.7647	0.9630
O6	1.2026	2.3750	3.5890	4.8863	2.2379		2.5956	3.9063	4.9352	5.5409	5.5409	2.2707
H7	2.1666	1.0880	2.1260	2.7781	3.3267	2.5956		3.0783	2.4702	3.5410	3.5410	4.0219
H8	2.7082	2.0931	1.0897	2.2211	2.4303	3.9063	3.0783		3.1172	2.5805	2.5805	3.3752
H9	4.1429	2.6594	2.1598	1.0944	4.8219	4.9352	2.4702	3.1172		1.7779	1.7779	5.7321
H10	4.5226	3.2280	2.1493	1.0970	4.7647	5.5409	3.5410	2.5805	1.7779		1.7628	5.7132
H11	4.5226	3.2280	2.1493	1.0970	4.7647	5.5409	3.5410	2.5805	1.7779	1.7628		5.7132
H12	1.8687	3.1847	3.7333	5.2352	0.9630	2.2707	4.0219	3.3752	5.7321	5.7132	5.7132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.114	C1	C2	H7	113.886
C1	O5	H12	106.570	C2	C1	O5	113.708
C2	C1	O6	123.913	C2	C3	C4	124.210
C2	C3	H8	118.703	C3	C2	H7	122.001
C3	C4	H9	111.626	C3	C4	H10	110.621
C3	C4	H11	110.621	C4	C3	H8	117.087
O5	C1	O6	122.379	H9	C4	H10	108.446
H9	C4	H11	108.446	H10	C4	H11	106.925

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

using model chemistry: CCD/6-311G*

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/6-311G*

States and conformations

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