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	hartrees
Energy at 0K	-306.196561
Energy at 298.15K	-306.203118
HF Energy	-306.196561
Nuclear repulsion energy	218.903356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3574	31.83
2	A'	3112	3080	9.55
3	A'	3092	3060	5.57
4	A'	3051	3019	14.71
5	A'	2958	2927	15.83
6	A'	1749	1730	353.89
7	A'	1665	1648	28.12
8	A'	1453	1438	20.27
9	A'	1371	1357	10.07
10	A'	1346	1332	49.52
11	A'	1299	1286	4.00
12	A'	1264	1251	5.15
13	A'	1173	1160	227.85
14	A'	1097	1086	37.20
15	A'	951	941	26.69
16	A'	856	847	22.04
17	A'	611	604	52.59
18	A'	487	482	2.84
19	A'	376	372	3.12
20	A'	187	185	0.91
21	A"	3006	2975	14.19
22	A"	1443	1428	11.27
23	A"	1035	1024	1.04
24	A"	979	969	38.19
25	A"	837	828	11.20
26	A"	686	678	55.05
27	A"	591	585	70.03
28	A"	207	205	0.20
29	A"	185	183	0.92
30	A"	103	102	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.104	-0.371	0.000
C2	0.000	0.606	0.000
C3	1.307	0.287	0.000
C4	2.429	1.271	0.000
O5	-0.683	-1.675	0.000
O6	-2.288	-0.073	0.000
H7	-0.334	1.648	0.000
H8	1.578	-0.776	0.000
H9	2.073	2.311	0.000
H10	3.078	1.126	0.881
H11	3.078	1.126	-0.881
H12	-1.503	-2.209	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4747	2.4990	3.8966	1.3697	1.2203	2.1616	2.7129	4.1587	4.5290	4.5290	1.8801
C2	1.4747		1.3452	2.5187	2.3808	2.3863	1.0942	2.0977	2.6846	3.2438	3.2438	3.1909
C3	2.4990	1.3452		1.4932	2.7937	3.6121	2.1319	1.0963	2.1652	2.1494	2.1494	3.7575
C4	3.8966	2.5187	1.4932		4.2852	4.9047	2.7887	2.2164	1.0996	1.1038	1.1038	5.2507
O5	1.3697	2.3808	2.7937	4.2852		2.2669	3.3412	2.4335	4.8462	4.7715	4.7715	0.9784
O6	1.2203	2.3863	3.6121	4.9047	2.2669		2.6041	3.9292	4.9704	5.5683	5.5683	2.2751
H7	2.1616	1.0942	2.1319	2.7887	3.3412	2.6041		3.0872	2.4968	3.5623	3.5623	4.0303
H8	2.7129	2.0977	1.0963	2.2164	2.4335	3.9292	3.0872		3.1264	2.5773	2.5773	3.3981
H9	4.1587	2.6846	2.1652	1.0996	4.8462	4.9704	2.4968	3.1264		1.7863	1.7863	5.7637
H10	4.5290	3.2438	2.1494	1.1038	4.7715	5.5683	3.5623	2.5773	1.7863		1.7623	5.7344
H11	4.5290	3.2438	2.1494	1.1038	4.7715	5.5683	3.5623	2.5773	1.7863	1.7623		5.7344
H12	1.8801	3.1909	3.7575	5.2507	0.9784	2.2751	4.0303	3.3981	5.7637	5.7344	5.7344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.740	C1	C2	H7	113.765
C1	O5	H12	105.173	C2	C1	O5	113.604
C2	C1	O6	124.346	C2	C3	C4	125.012
C2	C3	H8	118.094	C3	C2	H7	121.495
C3	C4	H9	112.358	C3	C4	H10	110.824
C3	C4	H11	110.824	C4	C3	H8	116.894
O5	C1	O6	122.050	H9	C4	H10	108.325
H9	C4	H11	108.325	H10	C4	H11	105.930

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

using model chemistry: PBEPBE/6-311G*

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	0.384
2	C	-0.305
3	C	-0.107
4	C	-0.679
5	O	-0.490
6	O	-0.316
7	H	0.209
8	H	0.217
9	H	0.230
10	H	0.237
11	H	0.237
12	H	0.380

	x	y	z	Total
	2.492	-0.360	0.000	2.518
CHELPG
AIM
ESP

	x	y	z
x	11.798	1.146	0.000
y	1.146	7.837	0.000
z	0.000	0.000	4.400

<r²>	201.808
(<r²>)^1/2	14.206

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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