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	hartrees
Energy at 0K	-306.065392
Energy at 298.15K	-306.072147
HF Energy	-306.065392
Nuclear repulsion energy	219.102211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3521	51.77
2	A'	3241	3100	4.52
3	A'	3213	3074	3.02
4	A'	3165	3028	13.18
5	A'	3056	2923	13.43
6	A'	1786	1709	333.93
7	A'	1727	1652	63.96
8	A'	1529	1462	18.52
9	A'	1462	1399	15.26
10	A'	1413	1352	99.44
11	A'	1365	1306	4.16
12	A'	1336	1278	1.79
13	A'	1197	1145	140.36
14	A'	1147	1097	91.93
15	A'	1002	959	36.05
16	A'	897	858	26.58
17	A'	625	598	54.26
18	A'	510	488	5.94
19	A'	394	377	4.59
20	A'	196	187	0.80
21	A"	3122	2986	12.24
22	A"	1522	1456	14.23
23	A"	1115	1067	0.02
24	A"	1036	991	51.44
25	A"	893	854	6.73
26	A"	702	672	66.21
27	A"	596	570	130.47
28	A"	211	202	0.17
29	A"	197	188	0.63
30	A"	117	112	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.094	-0.351	0.000
C2	0.000	0.613	0.000
C3	1.298	0.273	0.000
C4	2.428	1.245	0.000
O5	-0.678	-1.664	0.000
O6	-2.295	-0.057	0.000
H7	-0.319	1.651	0.000
H8	1.553	-0.786	0.000
H9	2.077	2.281	0.000
H10	3.068	1.097	0.879
H11	3.068	1.097	-0.879
H12	-1.457	-2.255	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4582	2.4723	3.8663	1.3779	1.2359	2.1463	2.6827	4.1207	4.4940	4.4940	1.9381
C2	1.4582		1.3420	2.5083	2.3759	2.3905	1.0852	2.0901	2.6635	3.2282	3.2282	3.2164
C3	2.4723	1.3420		1.4902	2.7668	3.6079	2.1242	1.0885	2.1537	2.1415	2.1415	3.7383
C4	3.8663	2.5083	1.4902		4.2549	4.8983	2.7759	2.2107	1.0935	1.0975	1.0975	5.2280
O5	1.3779	2.3759	2.7668	4.2549		2.2799	3.3340	2.3975	4.8113	4.7361	4.7361	0.9774
O6	1.2359	2.3905	3.6079	4.8983	2.2799		2.6115	3.9161	4.9573	5.5558	5.5558	2.3522
H7	2.1463	1.0852	2.1242	2.7759	3.3340	2.6115		3.0721	2.4771	3.5426	3.5426	4.0675
H8	2.6827	2.0901	1.0885	2.2107	2.3975	3.9161	3.0721		3.1106	2.5718	2.5718	3.3489
H9	4.1207	2.6635	2.1537	1.0935	4.8113	4.9573	2.4771	3.1106		1.7762	1.7762	5.7492
H10	4.4940	3.2282	2.1415	1.0975	4.7361	5.5558	3.5426	2.5718	1.7762		1.7573	5.6993
H11	4.4940	3.2282	2.1415	1.0975	4.7361	5.5558	3.5426	2.5718	1.7762	1.7573		5.6993
H12	1.9381	3.2164	3.7383	5.2280	0.9774	2.3522	4.0675	3.3489	5.7492	5.6993	5.6993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.928	C1	C2	H7	114.301
C1	O5	H12	109.575	C2	C1	O5	113.779
C2	C1	O6	124.869	C2	C3	C4	124.581
C2	C3	H8	118.238	C3	C2	H7	121.771
C3	C4	H9	112.024	C3	C4	H10	110.788
C3	C4	H11	110.788	C4	C3	H8	117.181
O5	C1	O6	121.352	H9	C4	H10	108.328
H9	C4	H11	108.328	H10	C4	H11	106.376

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.479
2	C	-0.161
3	C	-0.087
4	C	-0.556
5	O	-0.597
6	O	-0.441
7	H	0.188
8	H	0.205
9	H	0.184
10	H	0.192
11	H	0.192
12	H	0.401

	x	y	z	Total
	2.860	-0.371	0.000	2.884
CHELPG
AIM
ESP

	x	y	z
x	11.010	0.749	0.000
y	0.749	6.846	0.000
z	0.000	0.000	3.501

<r²>	200.443
(<r²>)^1/2	14.158

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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