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	hartrees
Energy at 0K	-303.625582
Energy at 298.15K	-303.632216
HF Energy	-302.987451
Nuclear repulsion energy	217.314382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3377	17.96
2	A'	3171	3048	6.24
3	A'	3165	3042	0.10
4	A'	3091	2971	15.09
5	A'	3021	2903	14.18
6	A'	1760	1691	193.18
7	A'	1692	1627	17.74
8	A'	1567	1506	8.74
9	A'	1479	1422	6.65
10	A'	1404	1350	33.17
11	A'	1364	1311	2.67
12	A'	1338	1286	0.03
13	A'	1176	1130	137.63
14	A'	1090	1048	112.93
15	A'	969	931	8.51
16	A'	854	821	23.92
17	A'	616	592	54.75
18	A'	489	470	2.92
19	A'	391	376	3.92
20	A'	205	197	0.29
21	A"	3073	2954	16.46
22	A"	1561	1501	7.47
23	A"	1124	1081	0.00
24	A"	1013	974	45.54
25	A"	859	826	11.70
26	A"	680	653	53.82
27	A"	564	542	122.14
28	A"	203	195	0.41
29	A"	187	179	0.60
30	A"	109	104	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.120	-0.343	0.000
C2	0.000	0.636	0.000
C3	1.292	0.266	0.000
C4	2.460	1.241	0.000
O5	-0.658	-1.664	0.000
O6	-2.324	-0.070	0.000
H7	-0.307	1.681	0.000
H8	1.535	-0.797	0.000
H9	2.104	2.281	0.000
H10	3.090	1.085	0.889
H11	3.090	1.085	-0.889
H12	-1.453	-2.261	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4876	2.4882	3.9153	1.3987	1.2347	2.1811	2.6933	4.1569	4.5341	4.5341	1.9459
C2	1.4876		1.3443	2.5337	2.3916	2.4289	1.0893	2.0997	2.6707	3.2470	3.2470	3.2405
C3	2.4882	1.3443		1.5214	2.7435	3.6321	2.1357	1.0904	2.1721	2.1666	2.1666	3.7314
C4	3.9153	2.5337	1.5214		4.2615	4.9608	2.8026	2.2384	1.0992	1.1007	1.1007	5.2516
O5	1.3987	2.3916	2.7435	4.2615		2.3055	3.3626	2.3577	4.8152	4.7324	4.7324	0.9946
O6	1.2347	2.4289	3.6321	4.9608	2.3055		2.6706	3.9268	5.0133	5.6073	5.6073	2.3572
H7	2.1811	1.0893	2.1357	2.8026	3.3626	2.6706		3.0877	2.4849	3.5624	3.5624	4.1045
H8	2.6933	2.0997	1.0904	2.2384	2.3577	3.9268	3.0877		3.1301	2.5986	2.5986	3.3274
H9	4.1569	2.6707	2.1721	1.0992	4.8152	5.0133	2.4849	3.1301		1.7870	1.7870	5.7688
H10	4.5341	3.2470	2.1666	1.1007	4.7324	5.6073	3.5624	2.5986	1.7870		1.7779	5.7123
H11	4.5341	3.2470	2.1666	1.1007	4.7324	5.6073	3.5624	2.5986	1.7870	1.7779		5.7123
H12	1.9459	3.2405	3.7314	5.2516	0.9946	2.3572	4.1045	3.3274	5.7688	5.7123	5.7123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.873	C1	C2	H7	114.767
C1	O5	H12	107.594	C2	C1	O5	111.872
C2	C1	O6	126.049	C2	C3	C4	124.178
C2	C3	H8	118.809	C3	C2	H7	122.360
C3	C4	H9	110.932	C3	C4	H10	110.404
C3	C4	H11	110.404	C4	C3	H8	117.013
O5	C1	O6	122.079	H9	C4	H10	108.642
H9	C4	H11	108.642	H10	C4	H11	107.729

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

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

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