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	hartrees
Energy at 0K	-305.575058
Energy at 298.15K	-305.581738
HF Energy	-304.692765
Nuclear repulsion energy	219.997514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3547	79.22
2	A'	3254	3054	3.51
3	A'	3237	3039	3.41
4	A'	3188	2992	12.79
5	A'	3097	2907	13.38
6	A'	1918	1800	367.78
7	A'	1779	1669	16.78
8	A'	1548	1453	11.28
9	A'	1476	1386	10.42
10	A'	1453	1363	91.69
11	A'	1373	1289	2.94
12	A'	1339	1257	4.07
13	A'	1267	1189	225.83
14	A'	1156	1085	21.93
15	A'	1009	947	9.62
16	A'	914	858	19.58
17	A'	644	604	59.65
18	A'	511	480	3.81
19	A'	391	367	3.98
20	A'	199	187	1.00
21	A"	3162	2968	13.61
22	A"	1537	1443	8.21
23	A"	1109	1041	1.32
24	A"	1017	954	34.99
25	A"	854	802	20.70
26	A"	703	660	61.62
27	A"	595	558	83.37
28	A"	199	187	0.43
29	A"	193	181	0.20
30	A"	90	84	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.378	0.000
C2	0.000	0.611	0.000
C3	1.297	0.283	0.000
C4	2.415	1.280	0.000
O5	-0.675	-1.667	0.000
O6	-2.273	-0.088	0.000
H7	-0.334	1.644	0.000
H8	1.574	-0.769	0.000
H9	2.036	2.306	0.000
H10	3.053	1.145	0.881
H11	3.053	1.145	-0.881
H12	-1.484	-2.208	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4779	2.4847	3.8853	1.3563	1.2105	2.1623	2.7004	4.1262	4.5084	4.5084	1.8699
C2	1.4779		1.3379	2.5064	2.3755	2.3784	1.0861	2.0933	2.6490	3.2219	3.2219	3.1856
C3	2.4847	1.3379		1.4985	2.7729	3.5896	2.1245	1.0878	2.1535	2.1452	2.1452	3.7333
C4	3.8853	2.5064	1.4985		4.2701	4.8843	2.7732	2.2155	1.0934	1.0957	1.0957	5.2318
O5	1.3563	2.3755	2.7729	4.2701		2.2466	3.3287	2.4212	4.8091	4.7515	4.7515	0.9735
O6	1.2105	2.3784	3.5896	4.8843	2.2466		2.6007	3.9070	4.9295	5.5375	5.5375	2.2620
H7	2.1623	1.0861	2.1245	2.7732	3.3287	2.6007		3.0765	2.4602	3.5347	3.5347	4.0204
H8	2.7004	2.0933	1.0878	2.2155	2.4212	3.9070	3.0765		3.1094	2.5744	2.5744	3.3794
H9	4.1262	2.6490	2.1535	1.0934	4.8091	4.9295	2.4602	3.1094		1.7768	1.7768	5.7238
H10	4.5084	3.2219	2.1452	1.0957	4.7515	5.5375	3.5347	2.5744	1.7768		1.7620	5.7096
H11	4.5084	3.2219	2.1452	1.0957	4.7515	5.5375	3.5347	2.5744	1.7768	1.7620		5.7096
H12	1.8699	3.1856	3.7333	5.2318	0.9735	2.2620	4.0204	3.3794	5.7238	5.7096	5.7096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.790	C1	C2	H7	114.115
C1	O5	H12	105.588	C2	C1	O5	113.825
C2	C1	O6	124.121	C2	C3	C4	124.076
C2	C3	H8	118.941	C3	C2	H7	122.095
C3	C4	H9	111.420	C3	C4	H10	110.608
C3	C4	H11	110.608	C4	C3	H8	116.983
O5	C1	O6	122.054	H9	C4	H10	108.518
H9	C4	H11	108.518	H10	C4	H11	107.030

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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