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	hartrees
Energy at 0K	-305.581286
Energy at 298.15K	-305.587949
HF Energy	-304.692281
Nuclear repulsion energy	219.718947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3549	74.23
2	A'	3230	3057	4.02
3	A'	3215	3043	3.98
4	A'	3164	2994	13.57
5	A'	3073	2908	15.22
6	A'	1908	1806	345.91
7	A'	1774	1679	16.83
8	A'	1542	1459	10.08
9	A'	1471	1393	9.26
10	A'	1447	1369	88.40
11	A'	1368	1295	2.81
12	A'	1335	1264	3.50
13	A'	1261	1194	221.87
14	A'	1151	1090	22.37
15	A'	1005	951	9.56
16	A'	909	861	19.89
17	A'	641	607	58.72
18	A'	509	481	3.30
19	A'	390	369	3.87
20	A'	199	188	0.94
21	A"	3138	2970	15.05
22	A"	1531	1449	7.76
23	A"	1106	1047	1.22
24	A"	1013	959	34.70
25	A"	855	810	18.97
26	A"	702	664	63.65
27	A"	595	563	80.95
28	A"	198	188	0.48
29	A"	191	181	0.15
30	A"	88	84	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.100	-0.381	0.000
C2	0.000	0.610	0.000
C3	1.299	0.286	0.000
C4	2.416	1.286	0.000
O5	-0.673	-1.670	0.000
O6	-2.276	-0.091	0.000
H7	-0.336	1.644	0.000
H8	1.580	-0.767	0.000
H9	2.034	2.313	0.000
H10	3.055	1.153	0.883
H11	3.055	1.153	-0.883
H12	-1.482	-2.214	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4800	2.4891	3.8906	1.3578	1.2120	2.1643	2.7069	4.1325	4.5155	4.5155	1.8726
C2	1.4800		1.3384	2.5086	2.3769	2.3818	1.0880	2.0954	2.6531	3.2257	3.2257	3.1892
C3	2.4891	1.3384		1.4997	2.7768	3.5948	2.1258	1.0897	2.1567	2.1483	2.1483	3.7393
C4	3.8906	2.5086	1.4997		4.2753	4.8900	2.7752	2.2172	1.0953	1.0977	1.0977	5.2390
O5	1.3578	2.3769	2.7768	4.2753		2.2506	3.3313	2.4266	4.8158	4.7584	4.7584	0.9754
O6	1.2120	2.3818	3.5948	4.8900	2.2506		2.6028	3.9148	4.9355	5.5449	5.5449	2.2667
H7	2.1643	1.0880	2.1258	2.7752	3.3313	2.6028		3.0800	2.4630	3.5382	3.5382	4.0250
H8	2.7069	2.0954	1.0897	2.2172	2.4266	3.9148	3.0800		3.1135	2.5773	2.5773	3.3866
H9	4.1325	2.6531	2.1567	1.0953	4.8158	4.9355	2.4630	3.1135		1.7792	1.7792	5.7324
H10	4.5155	3.2257	2.1483	1.0977	4.7584	5.5449	3.5382	2.5773	1.7792		1.7651	5.7185
H11	4.5155	3.2257	2.1483	1.0977	4.7584	5.5449	3.5382	2.5773	1.7792	1.7651		5.7185
H12	1.8726	3.1892	3.7393	5.2390	0.9754	2.2667	4.0250	3.3866	5.7324	5.7185	5.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.972	C1	C2	H7	114.005
C1	O5	H12	105.581	C2	C1	O5	113.696
C2	C1	O6	124.138	C2	C3	C4	124.135
C2	C3	H8	118.956	C3	C2	H7	122.023
C3	C4	H9	111.469	C3	C4	H10	110.651
C3	C4	H11	110.651	C4	C3	H8	116.910
O5	C1	O6	122.166	H9	C4	H10	108.446
H9	C4	H11	108.446	H10	C4	H11	107.032

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

using model chemistry: CCD/6-31G*

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/6-31G*

States and conformations

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