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	hartrees
Energy at 0K	-58.178092
Energy at 298.15K	-58.184679
HF Energy	-58.178092
Nuclear repulsion energy	118.347154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3617	55.50
2	A'	3175	3078	9.99
3	A'	3155	3058	5.95
4	A'	3102	3007	20.75
5	A'	3009	2917	22.91
6	A'	1766	1712	442.23
7	A'	1677	1626	22.90
8	A'	1494	1448	16.48
9	A'	1417	1373	4.98
10	A'	1369	1327	62.18
11	A'	1322	1282	4.60
12	A'	1290	1250	7.29
13	A'	1202	1166	253.27
14	A'	1104	1070	36.26
15	A'	957	927	15.65
16	A'	865	838	21.52
17	A'	617	598	51.36
18	A'	490	475	3.46
19	A'	376	365	3.39
20	A'	189	183	0.98
21	A"	3059	2965	23.02
22	A"	1487	1442	9.20
23	A"	1070	1037	4.76
24	A"	1003	972	37.60
25	A"	845	819	12.56
26	A"	685	664	38.22
27	A"	572	554	90.30
28	A"	206	200	0.15
29	A"	188	182	0.66
30	A"	106	102	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.381	0.000
C2	0.000	0.615	0.000
C3	1.309	0.292	0.000
C4	2.437	1.294	0.000
O5	-0.683	-1.688	0.000
O6	-2.293	-0.089	0.000
H7	-0.340	1.649	0.000
H8	1.585	-0.764	0.000
H9	2.068	2.326	0.000
H10	3.079	1.152	0.881
H11	3.079	1.152	-0.881
H12	-1.500	-2.221	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4881	2.5068	3.9191	1.3730	1.2230	2.1699	2.7177	4.1718	4.5432	4.5432	1.8816
C2	1.4881		1.3481	2.5301	2.4013	2.3989	1.0891	2.1004	2.6846	3.2475	3.2475	3.2078
C3	2.5068	1.3481		1.5093	2.8083	3.6224	2.1358	1.0912	2.1714	2.1564	2.1564	3.7687
C4	3.9191	2.5301	1.5093		4.3160	4.9286	2.7998	2.2278	1.0957	1.0996	1.0996	5.2779
O5	1.3730	2.4013	2.8083	4.3160		2.2690	3.3543	2.4489	4.8662	4.7952	4.7952	0.9753
O6	1.2230	2.3989	3.6224	4.9286	2.2690		2.6146	3.9365	4.9856	5.5839	5.5839	2.2751
H7	2.1699	1.0891	2.1358	2.7998	3.3543	2.6146		3.0868	2.5018	3.5659	3.5659	4.0402
H8	2.7177	2.1004	1.0912	2.2278	2.4489	3.9365	3.0868		3.1276	2.5846	2.5846	3.4113
H9	4.1718	2.6846	2.1714	1.0957	4.8662	4.9856	2.5018	3.1276		1.7825	1.7825	5.7799
H10	4.5432	3.2475	2.1564	1.0996	4.7952	5.5839	3.5659	2.5846	1.7825		1.7626	5.7549
H11	4.5432	3.2475	2.1564	1.0996	4.7952	5.5839	3.5659	2.5846	1.7825	1.7626		5.7549
H12	1.8816	3.2078	3.7687	5.2779	0.9753	2.2751	4.0402	3.4113	5.7799	5.7549	5.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.149	C1	C2	H7	113.800
C1	O5	H12	105.240	C2	C1	O5	114.075
C2	C1	O6	124.174	C2	C3	C4	124.525
C2	C3	H8	118.496	C3	C2	H7	122.050
C3	C4	H9	111.955	C3	C4	H10	110.510
C3	C4	H11	110.510	C4	C3	H8	116.979
O5	C1	O6	121.751	H9	C4	H10	108.574
H9	C4	H11	108.574	H10	C4	H11	106.540

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

using model chemistry: B3LYP/CEP-121G*

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	0.198
2	C	-0.211
3	C	-0.034
4	C	-0.605
5	O	-0.446
6	O	-0.294
7	H	0.207
8	H	0.210
9	H	0.189
10	H	0.182
11	H	0.182
12	H	0.421

	x	y	z	Total
	2.784	-0.301	0.000	2.800
CHELPG
AIM
ESP

	x	y	z
x	11.893	0.909	0.000
y	0.909	7.707	0.000
z	0.000	0.000	4.811

<r²>	164.021
(<r²>)^1/2	12.807

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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