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	hartrees
Energy at 0K	-306.389997
Energy at 298.15K	-306.396716
HF Energy	-306.389997
Nuclear repulsion energy	218.206914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3491	39.41
2	A'	3216	3094	6.55
3	A'	3193	3072	2.94
4	A'	3133	3013	16.48
5	A'	3033	2918	16.33
6	A'	1755	1688	295.60
7	A'	1700	1635	78.56
8	A'	1529	1471	16.07
9	A'	1462	1406	9.27
10	A'	1389	1336	77.12
11	A'	1363	1311	10.16
12	A'	1339	1288	1.98
13	A'	1186	1141	134.64
14	A'	1127	1084	104.15
15	A'	990	953	35.37
16	A'	878	845	31.08
17	A'	619	595	50.92
18	A'	505	486	5.17
19	A'	390	376	4.71
20	A'	195	188	0.77
21	A"	3086	2969	16.77
22	A"	1523	1465	11.63
23	A"	1112	1070	0.03
24	A"	1031	992	42.82
25	A"	885	852	5.96
26	A"	693	667	65.09
27	A"	589	567	123.47
28	A"	211	203	0.09
29	A"	195	188	0.48
30	A"	117	113	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.356	0.000
C2	0.000	0.612	0.000
C3	1.303	0.280	0.000
C4	2.432	1.264	0.000
O5	-0.677	-1.679	0.000
O6	-2.302	-0.064	0.000
H7	-0.324	1.648	0.000
H8	1.569	-0.775	0.000
H9	2.075	2.299	0.000
H10	3.074	1.121	0.880
H11	3.074	1.121	-0.880
H12	-1.461	-2.269	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4636	2.4834	3.8838	1.3878	1.2395	2.1486	2.6995	4.1369	4.5121	4.5121	1.9465
C2	1.4636		1.3447	2.5180	2.3892	2.3991	1.0855	2.0947	2.6741	3.2379	3.2379	3.2301
C3	2.4834	1.3447		1.4979	2.7857	3.6213	2.1257	1.0883	2.1614	2.1490	2.1490	3.7598
C4	3.8838	2.5180	1.4979		4.2817	4.9167	2.7824	2.2146	1.0942	1.0985	1.0985	5.2573
O5	1.3878	2.3892	2.7857	4.2817		2.2909	3.3460	2.4218	4.8373	4.7633	4.7633	0.9807
O6	1.2395	2.3991	3.6213	4.9167	2.2909		2.6160	3.9361	4.9738	5.5750	5.5750	2.3596
H7	2.1486	1.0855	2.1257	2.7824	3.3460	2.6160		3.0752	2.4854	3.5494	3.5494	4.0785
H8	2.6995	2.0947	1.0883	2.2146	2.4218	3.9361	3.0752		3.1154	2.5757	2.5757	3.3785
H9	4.1369	2.6741	2.1614	1.0942	4.8373	4.9738	2.4854	3.1154		1.7775	1.7775	5.7763
H10	4.5121	3.2379	2.1490	1.0985	4.7633	5.5750	3.5494	2.5757	1.7775		1.7591	5.7301
H11	4.5121	3.2379	2.1490	1.0985	4.7633	5.5750	3.5494	2.5757	1.7775	1.7591		5.7301
H12	1.9465	3.2301	3.7598	5.2573	0.9807	2.3596	4.0785	3.3785	5.7763	5.7301	5.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.274	C1	C2	H7	114.072
C1	O5	H12	109.328	C2	C1	O5	113.810
C2	C1	O6	124.921	C2	C3	C4	124.611
C2	C3	H8	118.463	C3	C2	H7	121.654
C3	C4	H9	112.046	C3	C4	H10	110.783
C3	C4	H11	110.783	C4	C3	H8	116.926
O5	C1	O6	121.269	H9	C4	H10	108.312
H9	C4	H11	108.312	H10	C4	H11	106.394

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

using model chemistry: B3LYP/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	0.454
2	C	-0.114
3	C	-0.053
4	C	-0.472
5	O	-0.574
6	O	-0.427
7	H	0.150
8	H	0.170
9	H	0.156
10	H	0.163
11	H	0.163
12	H	0.384

	x	y	z	Total
	2.824	-0.316	0.000	2.842
CHELPG
AIM
ESP

	x	y	z
x	11.091	0.824	0.000
y	0.824	6.961	0.000
z	0.000	0.000	3.489

<r²>	202.152
(<r²>)^1/2	14.218

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

using model chemistry: B3LYP/6-31G

States and conformations

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