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	hartrees
Energy at 0K	-306.442239
Energy at 298.15K	-306.448853
HF Energy	-306.442239
Nuclear repulsion energy	217.091779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3524	50.00
2	A'	3223	3098	7.87
3	A'	3196	3073	5.42
4	A'	3146	3024	20.84
5	A'	3032	2915	16.35
6	A'	1730	1663	298.87
7	A'	1668	1603	146.34
8	A'	1508	1450	21.43
9	A'	1441	1386	18.07
10	A'	1363	1310	72.28
11	A'	1336	1284	16.87
12	A'	1315	1264	1.72
13	A'	1167	1122	105.16
14	A'	1114	1071	126.63
15	A'	974	936	41.29
16	A'	860	827	38.00
17	A'	600	576	50.56
18	A'	496	476	6.17
19	A'	383	368	4.56
20	A'	192	185	0.79
21	A"	3101	2981	21.59
22	A"	1502	1444	16.97
23	A"	1097	1054	0.72
24	A"	1021	982	65.70
25	A"	874	840	7.56
26	A"	683	657	55.90
27	A"	571	549	138.13
28	A"	204	196	0.49
29	A"	191	184	0.68
30	A"	115	110	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.349	0.000
C2	0.000	0.624	0.000
C3	1.309	0.277	0.000
C4	2.456	1.251	0.000
O5	-0.686	-1.681	0.000
O6	-2.317	-0.057	0.000
H7	-0.321	1.662	0.000
H8	1.559	-0.785	0.000
H9	2.112	2.291	0.000
H10	3.094	1.095	0.882
H11	3.094	1.095	-0.882
H12	-1.468	-2.277	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4732	2.4950	3.9049	1.3968	1.2461	2.1590	2.7003	4.1629	4.5282	4.5282	1.9616
C2	1.4732		1.3547	2.5348	2.4051	2.4154	1.0868	2.1012	2.6911	3.2517	3.2517	3.2514
C3	2.4950	1.3547		1.5050	2.7951	3.6419	2.1400	1.0901	2.1691	2.1525	2.1525	3.7729
C4	3.9049	2.5348	1.5050		4.2976	4.9493	2.8075	2.2248	1.0953	1.0996	1.0996	5.2771
O5	1.3968	2.4051	2.7951	4.2976		2.3021	3.3633	2.4172	4.8591	4.7721	4.7721	0.9835
O6	1.2461	2.4154	3.6419	4.9493	2.3021		2.6345	3.9440	5.0138	5.6027	5.6027	2.3766
H7	2.1590	1.0868	2.1400	2.8075	3.3633	2.6345		3.0860	2.5137	3.5729	3.5729	4.1028
H8	2.7003	2.1012	1.0901	2.2248	2.4172	3.9440	3.0860		3.1254	2.5821	2.5821	3.3751
H9	4.1629	2.6911	2.1691	1.0953	4.8591	5.0138	2.5137	3.1254		1.7812	1.7812	5.8043
H10	4.5282	3.2517	2.1525	1.0996	4.7721	5.6027	3.5729	2.5821	1.7812		1.7631	5.7414
H11	4.5282	3.2517	2.1525	1.0996	4.7721	5.6027	3.5729	2.5821	1.7812	1.7631		5.7414
H12	1.9616	3.2514	3.7729	5.2771	0.9835	2.3766	4.1028	3.3751	5.8043	5.7414	5.7414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.785	C1	C2	H7	114.149
C1	O5	H12	109.772	C2	C1	O5	113.837
C2	C1	O6	125.103	C2	C3	C4	124.758
C2	C3	H8	118.113	C3	C2	H7	122.067
C3	C4	H9	112.094	C3	C4	H10	110.500
C3	C4	H11	110.500	C4	C3	H8	117.129
O5	C1	O6	121.060	H9	C4	H10	108.486
H9	C4	H11	108.486	H10	C4	H11	106.587

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

using model chemistry: B3LYP/SDD

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	0.241
2	C	-0.304
3	C	-0.055
4	C	-0.679
5	O	-0.472
6	O	-0.286
7	H	0.256
8	H	0.253
9	H	0.217
10	H	0.220
11	H	0.220
12	H	0.388

	x	y	z	Total
	3.090	-0.298	0.000	3.105
CHELPG
AIM
ESP

	x	y	z
x	11.402	0.766	0.000
y	0.766	6.905	0.000
z	0.000	0.000	3.952

<r²>	204.103
(<r²>)^1/2	14.286

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

using model chemistry: B3LYP/SDD

States and conformations

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