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	hartrees
Energy at 0K	-305.655964
Energy at 298.15K	-305.662669
HF Energy	-304.722551
Nuclear repulsion energy	219.161599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3670	78.78
2	A'	3230	3090	4.29
3	A'	3212	3073	3.81
4	A'	3164	3027	13.15
5	A'	3064	2932	19.08
6	A'	1907	1824	345.14
7	A'	1762	1685	17.90
8	A'	1489	1424	9.87
9	A'	1437	1375	96.36
10	A'	1422	1361	0.59
11	A'	1335	1277	4.98
12	A'	1296	1240	8.44
13	A'	1255	1201	209.72
14	A'	1134	1085	14.76
15	A'	989	946	9.15
16	A'	897	858	19.58
17	A'	642	614	56.09
18	A'	504	482	2.78
19	A'	386	369	3.07
20	A'	195	187	0.91
21	A"	3138	3002	14.49
22	A"	1481	1417	6.52
23	A"	1077	1030	2.62
24	A"	1015	971	31.06
25	A"	872	834	14.86
26	A"	705	674	39.37
27	A"	580	555	80.66
28	A"	206	197	0.23
29	A"	195	187	0.56
30	A"	97	93	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.111	-0.381	0.000
C2	0.000	0.612	0.000
C3	1.305	0.281	0.000
C4	2.434	1.279	0.000
O5	-0.684	-1.667	0.000
O6	-2.282	-0.083	0.000
H7	-0.333	1.656	0.000
H8	1.576	-0.783	0.000
H9	2.058	2.316	0.000
H10	3.076	1.137	0.889
H11	3.076	1.137	-0.889
H12	-1.494	-2.200	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4900	2.5052	3.9140	1.3551	1.2080	2.1804	2.7171	4.1610	4.5419	4.5419	1.8589
C2	1.4900		1.3466	2.5234	2.3797	2.3851	1.0956	2.1047	2.6717	3.2449	3.2449	3.1843
C3	2.5052	1.3466		1.5064	2.7845	3.6052	2.1385	1.0977	2.1696	2.1587	2.1587	3.7406
C4	3.9140	2.5234	1.5064		4.2896	4.9080	2.7921	2.2327	1.1032	1.1057	1.1057	5.2470
O5	1.3551	2.3797	2.7845	4.2896		2.2496	3.3416	2.4274	4.8357	4.7748	4.7748	0.9695
O6	1.2080	2.3851	3.6052	4.9080	2.2496		2.6118	3.9208	4.9583	5.5666	5.5666	2.2585
H7	2.1804	1.0956	2.1385	2.7921	3.3416	2.6118		3.0970	2.4800	3.5609	3.5609	4.0269
H8	2.7171	2.1047	1.0977	2.2327	2.4274	3.9208	3.0970		3.1358	2.5937	2.5937	3.3818
H9	4.1610	2.6717	2.1696	1.1032	4.8357	4.9583	2.4800	3.1358		1.7932	1.7932	5.7454
H10	4.5419	3.2449	2.1587	1.1057	4.7748	5.5666	3.5609	2.5937	1.7932		1.7773	5.7288
H11	4.5419	3.2449	2.1587	1.1057	4.7748	5.5666	3.5609	2.5937	1.7932	1.7773		5.7288
H12	1.8589	3.1843	3.7406	5.2470	0.9695	2.2585	4.0269	3.3818	5.7454	5.7288	5.7288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.979	C1	C2	H7	114.109
C1	O5	H12	104.984	C2	C1	O5	113.440
C2	C1	O6	123.932	C2	C3	C4	124.287
C2	C3	H8	118.525	C3	C2	H7	121.912
C3	C4	H9	111.558	C3	C4	H10	110.537
C3	C4	H11	110.537	C4	C3	H8	117.187
O5	C1	O6	122.628	H9	C4	H10	108.546
H9	C4	H11	108.546	H10	C4	H11	106.975

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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