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	hartrees
Energy at 0K	-306.345255
Energy at 298.15K	-306.351898
HF Energy	-306.345255
Nuclear repulsion energy	220.430789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3587	91.98
2	A'	3238	3066	3.47
3	A'	3226	3055	2.17
4	A'	3170	3002	9.98
5	A'	3072	2909	10.62
6	A'	1896	1795	429.64
7	A'	1772	1678	23.68
8	A'	1513	1432	14.05
9	A'	1436	1360	40.60
10	A'	1427	1352	89.40
11	A'	1347	1275	2.75
12	A'	1303	1234	6.46
13	A'	1236	1171	213.86
14	A'	1140	1080	19.90
15	A'	993	941	9.51
16	A'	904	856	20.34
17	A'	638	604	59.25
18	A'	506	479	3.90
19	A'	389	369	3.40
20	A'	200	189	1.05
21	A"	3134	2968	9.71
22	A"	1503	1423	8.58
23	A"	1090	1032	2.44
24	A"	1026	972	32.36
25	A"	875	829	14.50
26	A"	707	669	46.79
27	A"	558	528	94.92
28	A"	208	197	0.33
29	A"	186	176	0.75
30	A"	91	87	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.373	0.000
C2	0.000	0.614	0.000
C3	1.292	0.281	0.000
C4	2.417	1.266	0.000
O5	-0.674	-1.657	0.000
O6	-2.272	-0.086	0.000
H7	-0.331	1.649	0.000
H8	1.556	-0.775	0.000
H9	2.051	2.296	0.000
H10	3.054	1.122	0.880
H11	3.054	1.122	-0.880
H12	-1.479	-2.202	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4774	2.4788	3.8794	1.3520	1.2079	2.1632	2.6848	4.1283	4.5010	4.5010	1.8678
C2	1.4774		1.3341	2.5035	2.3691	2.3774	1.0860	2.0855	2.6518	3.2188	3.2188	3.1811
C3	2.4788	1.3341		1.4953	2.7608	3.5828	2.1218	1.0886	2.1523	2.1416	2.1416	3.7210
C4	3.8794	2.5035	1.4953		4.2543	4.8801	2.7742	2.2151	1.0926	1.0957	1.0957	5.2162
O5	1.3520	2.3691	2.7608	4.2543		2.2411	3.3235	2.3980	4.8006	4.7325	4.7325	0.9722
O6	1.2079	2.3774	3.5828	4.8801	2.2411		2.6034	3.8893	4.9352	5.5319	5.5319	2.2601
H7	2.1632	1.0860	2.1218	2.7742	3.3235	2.6034		3.0710	2.4675	3.5367	3.5367	4.0185
H8	2.6848	2.0855	1.0886	2.2151	2.3980	3.8893	3.0710		3.1098	2.5722	2.5722	3.3537
H9	4.1283	2.6518	2.1523	1.0926	4.8006	4.9352	2.4675	3.1098		1.7771	1.7771	5.7173
H10	4.5010	3.2188	2.1416	1.0957	4.7325	5.5319	3.5367	2.5722	1.7771		1.7592	5.6898
H11	4.5010	3.2188	2.1416	1.0957	4.7325	5.5319	3.5367	2.5722	1.7771	1.7592		5.6898
H12	1.8678	3.1811	3.7210	5.2162	0.9722	2.2601	4.0185	3.3537	5.7173	5.6898	5.6898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.606	C1	C2	H7	114.229
C1	O5	H12	105.792	C2	C1	O5	113.633
C2	C1	O6	124.272	C2	C3	C4	124.364
C2	C3	H8	118.475	C3	C2	H7	122.165
C3	C4	H9	111.598	C3	C4	H10	110.547
C3	C4	H11	110.547	C4	C3	H8	117.161
O5	C1	O6	122.095	H9	C4	H10	108.602
H9	C4	H11	108.602	H10	C4	H11	106.793

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

using model chemistry: M06-2X/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	0.596
2	C	-0.208
3	C	-0.105
4	C	-0.535
5	O	-0.622
6	O	-0.490
7	H	0.181
8	H	0.196
9	H	0.180
10	H	0.186
11	H	0.186
12	H	0.434

	x	y	z	Total
	2.509	-0.437	0.000	2.547
CHELPG
AIM
ESP

	x	y	z
x	10.527	0.683	0.000
y	0.683	6.816	0.000
z	0.000	0.000	3.824

<r²>	199.104
(<r²>)^1/2	14.110

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

using model chemistry: M06-2X/6-31G*

States and conformations

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