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	hartrees
Energy at 0K	-56.837959
Energy at 298.15K	-56.844905
HF Energy	-56.837959
Nuclear repulsion energy	119.278244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4111	3692	128.74
2	A'	3406	3059	7.13
3	A'	3393	3047	11.48
4	A'	3314	2976	33.34
5	A'	3222	2894	38.93
6	A'	1995	1791	724.06
7	A'	1864	1674	18.13
8	A'	1613	1449	13.00
9	A'	1549	1391	6.44
10	A'	1510	1356	127.82
11	A'	1437	1290	5.78
12	A'	1400	1257	17.43
13	A'	1348	1210	254.11
14	A'	1204	1081	20.08
15	A'	1039	933	5.60
16	A'	953	856	17.65
17	A'	679	610	64.48
18	A'	531	477	6.17
19	A'	402	361	4.28
20	A'	205	184	1.43
21	A"	3280	2945	41.29
22	A"	1608	1444	8.59
23	A"	1197	1075	11.99
24	A"	1118	1004	39.87
25	A"	962	864	21.60
26	A"	771	693	49.59
27	A"	608	546	116.45
28	A"	220	198	0.10
29	A"	206	185	0.68
30	A"	113	102	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.107	-0.385	0.000
C2	0.000	0.618	0.000
C3	1.304	0.282	0.000
C4	2.437	1.286	0.000
O5	-0.697	-1.664	0.000
O6	-2.274	-0.094	0.000
H7	-0.331	1.645	0.000
H8	1.573	-0.765	0.000
H9	2.064	2.308	0.000
H10	3.068	1.141	0.880
H11	3.068	1.141	-0.880
H12	-1.481	-2.208	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4935	2.5016	3.9181	1.3435	1.2026	2.1730	2.7070	4.1603	4.5309	4.5309	1.8616
C2	1.4935		1.3469	2.5271	2.3859	2.3831	1.0792	2.0947	2.6681	3.2340	3.2340	3.1908
C3	2.5016	1.3469		1.5139	2.7910	3.5981	2.1290	1.0809	2.1645	2.1499	2.1499	3.7361
C4	3.9181	2.5271	1.5139		4.3039	4.9094	2.7914	2.2257	1.0885	1.0921	1.0921	5.2500
O5	1.3435	2.3859	2.7910	4.3039		2.2250	3.3292	2.4413	4.8376	4.7762	4.7762	0.9547
O6	1.2026	2.3831	3.5981	4.9094	2.2250		2.6081	3.9052	4.9593	5.5529	5.5529	2.2575
H7	2.1730	1.0792	2.1290	2.7914	3.3292	2.6081		3.0717	2.4852	3.5468	3.5468	4.0213
H8	2.7070	2.0947	1.0809	2.2257	2.4413	3.9052	3.0717		3.1127	2.5770	2.5770	3.3779
H9	4.1603	2.6681	2.1645	1.0885	4.8376	4.9593	2.4852	3.1127		1.7734	1.7734	5.7419
H10	4.5309	3.2340	2.1499	1.0921	4.7762	5.5529	3.5468	2.5770	1.7734		1.7597	5.7168
H11	4.5309	3.2340	2.1499	1.0921	4.7762	5.5529	3.5468	2.5770	1.7734	1.7597		5.7168
H12	1.8616	3.1908	3.7361	5.2500	0.9547	2.2575	4.0213	3.3779	5.7419	5.7168	5.7168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.380	C1	C2	H7	114.307
C1	O5	H12	106.983	C2	C1	O5	114.388
C2	C1	O6	123.881	C2	C3	C4	123.995
C2	C3	H8	118.855	C3	C2	H7	122.313
C3	C4	H9	111.505	C3	C4	H10	110.118
C3	C4	H11	110.118	C4	C3	H8	117.149
O5	C1	O6	121.731	H9	C4	H10	108.825
H9	C4	H11	108.825	H10	C4	H11	107.343

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

using model chemistry: HF/CEP-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	-0.054
2	C	-0.130
3	C	-0.242
4	C	-0.347
5	O	-0.456
6	O	-0.236
7	H	0.309
8	H	0.293
9	H	0.147
10	H	0.122
11	H	0.122
12	H	0.469

	x	y	z	Total
	3.092	-0.492	0.000	3.131
CHELPG
AIM
ESP

	x	y	z
x	10.639	0.451	0.000
y	0.451	6.260	0.000
z	0.000	0.000	4.313

<r²>	162.696
(<r²>)^1/2	12.755

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

using model chemistry: HF/CEP-31G*

States and conformations

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