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	hartrees
Energy at 0K	-306.613731
Energy at 298.15K	-306.620428
HF Energy	-306.613731
Nuclear repulsion energy	220.263153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3632	81.61
2	A'	3180	3077	4.37
3	A'	3158	3056	2.55
4	A'	3105	3004	12.49
5	A'	3019	2921	12.82
6	A'	1779	1721	471.89
7	A'	1703	1648	24.84
8	A'	1484	1436	18.31
9	A'	1411	1365	6.88
10	A'	1367	1322	76.75
11	A'	1338	1295	5.68
12	A'	1309	1266	6.36
13	A'	1192	1153	206.90
14	A'	1114	1078	52.17
15	A'	970	939	21.62
16	A'	876	847	24.64
17	A'	629	609	49.59
18	A'	502	486	2.62
19	A'	385	372	3.24
20	A'	194	187	1.19
21	A"	3060	2961	9.77
22	A"	1477	1429	8.06
23	A"	1081	1046	2.30
24	A"	1014	981	36.91
25	A"	878	849	10.61
26	A"	705	682	30.05
27	A"	567	549	80.18
28	A"	212	205	0.20
29	A"	192	186	0.56
30	A"	106	103	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.092	-0.381	0.000
C2	0.000	0.604	0.000
C3	1.297	0.296	0.000
C4	2.406	1.291	0.000
O5	-0.678	-1.676	0.000
O6	-2.266	-0.091	0.000
H7	-0.338	1.631	0.000
H8	1.579	-0.751	0.000
H9	2.036	2.316	0.000
H10	3.045	1.151	0.875
H11	3.045	1.151	-0.875
H12	-1.481	-2.217	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4702	2.4823	3.8766	1.3599	1.2099	2.1489	2.6964	4.1301	4.4977	4.4977	1.8770
C2	1.4702		1.3325	2.5020	2.3786	2.3702	1.0820	2.0804	2.6604	3.2156	3.2156	3.1860
C3	2.4823	1.3325		1.4903	2.7905	3.5836	2.1110	1.0840	2.1511	2.1346	2.1346	3.7457
C4	3.8766	2.5020	1.4903		4.2794	4.8720	2.7650	2.2028	1.0891	1.0930	1.0930	5.2360
O5	1.3599	2.3786	2.7905	4.2794		2.2447	3.3251	2.4393	4.8273	4.7563	4.7563	0.9685
O6	1.2099	2.3702	3.5836	4.8720	2.2447		2.5850	3.9017	4.9297	5.5245	5.5245	2.2670
H7	2.1489	1.0820	2.1110	2.7650	3.3251	2.5850		3.0579	2.4712	3.5277	3.5277	4.0147
H8	2.6964	2.0804	1.0840	2.2028	2.4393	3.9017	3.0579		3.1003	2.5560	2.5560	3.3935
H9	4.1301	2.6604	2.1511	1.0891	4.8273	4.9297	2.4712	3.1003		1.7719	1.7719	5.7376
H10	4.4977	3.2156	2.1346	1.0930	4.7563	5.5245	3.5277	2.5560	1.7719		1.7506	5.7098
H11	4.4977	3.2156	2.1346	1.0930	4.7563	5.5245	3.5277	2.5560	1.7719	1.7506		5.7098
H12	1.8770	3.1860	3.7457	5.2360	0.9685	2.2670	4.0147	3.3935	5.7376	5.7098	5.7098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.594	C1	C2	H7	113.834
C1	O5	H12	106.220	C2	C1	O5	114.322
C2	C1	O6	124.057	C2	C3	C4	124.741
C2	C3	H8	118.475	C3	C2	H7	121.572
C3	C4	H9	112.078	C3	C4	H10	110.493
C3	C4	H11	110.493	C4	C3	H8	116.784
O5	C1	O6	121.621	H9	C4	H10	108.585
H9	C4	H11	108.585	H10	C4	H11	106.415

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

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