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	hartrees
Energy at 0K	-306.163436
Energy at 298.15K	-306.170138
HF Energy	-306.163436
Nuclear repulsion energy	220.853022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3659	76.94
2	A'	3216	3077	3.71
3	A'	3193	3055	3.73
4	A'	3153	3017	8.76
5	A'	3047	2916	11.54
6	A'	1853	1773	377.39
7	A'	1739	1664	32.34
8	A'	1477	1414	16.49
9	A'	1412	1351	108.92
10	A'	1399	1339	0.14
11	A'	1329	1271	3.06
12	A'	1289	1233	6.35
13	A'	1214	1162	199.18
14	A'	1129	1080	22.20
15	A'	983	941	13.39
16	A'	891	853	20.24
17	A'	630	603	55.15
18	A'	502	480	3.41
19	A'	385	368	2.97
20	A'	190	182	1.13
21	A"	3111	2977	8.16
22	A"	1470	1407	7.78
23	A"	1074	1028	2.16
24	A"	1023	979	27.34
25	A"	883	845	11.88
26	A"	713	682	39.06
27	A"	591	565	70.98
28	A"	216	206	0.19
29	A"	194	186	0.52
30	A"	103	99	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.372	0.000
C2	0.000	0.606	0.000
C3	1.294	0.283	0.000
C4	2.416	1.260	0.000
O5	-0.681	-1.655	0.000
O6	-2.267	-0.077	0.000
H7	-0.333	1.639	0.000
H8	1.560	-0.772	0.000
H9	2.060	2.293	0.000
H10	3.057	1.111	0.877
H11	3.057	1.111	-0.877
H12	-1.489	-2.183	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4701	2.4797	3.8743	1.3488	1.2059	2.1518	2.6882	4.1315	4.4978	4.4978	1.8525
C2	1.4701		1.3334	2.5030	2.3606	2.3679	1.0859	2.0818	2.6622	3.2201	3.2201	3.1610
C3	2.4797	1.3334		1.4878	2.7663	3.5792	2.1181	1.0885	2.1506	2.1363	2.1363	3.7176
C4	3.8743	2.5030	1.4878		4.2524	4.8704	2.7752	2.2050	1.0927	1.0966	1.0966	5.2054
O5	1.3488	2.3606	2.7663	4.2524		2.2373	3.3122	2.4083	4.8051	4.7315	4.7315	0.9652
O6	1.2059	2.3679	3.5792	4.8704	2.2373		2.5860	3.8902	4.9333	5.5251	5.5251	2.2449
H7	2.1518	1.0859	2.1181	2.7752	3.3122	2.5860		3.0662	2.4802	3.5412	3.5412	3.9929
H8	2.6882	2.0818	1.0885	2.2050	2.4083	3.8902	3.0662		3.1054	2.5606	2.5606	3.3592
H9	4.1315	2.6622	2.1506	1.0927	4.8051	4.9333	2.4802	3.1054		1.7778	1.7778	5.7112
H10	4.4978	3.2201	2.1363	1.0966	4.7315	5.5251	3.5412	2.5606	1.7778		1.7549	5.6814
H11	4.4978	3.2201	2.1363	1.0966	4.7315	5.5251	3.5412	2.5606	1.7778	1.7549		5.6814
H12	1.8525	3.1610	3.7176	5.2054	0.9652	2.2449	3.9929	3.3592	5.7112	5.6814	5.6814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.302	C1	C2	H7	113.823
C1	O5	H12	105.153	C2	C1	O5	113.666
C2	C1	O6	124.167	C2	C3	C4	124.954
C2	C3	H8	118.183	C3	C2	H7	121.875
C3	C4	H9	111.993	C3	C4	H10	110.593
C3	C4	H11	110.593	C4	C3	H8	116.862
O5	C1	O6	122.166	H9	C4	H10	108.587
H9	C4	H11	108.587	H10	C4	H11	106.293

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.213
3	C	-0.049
4	C	-0.500
5	O	-0.413
6	O	-0.381
7	H	0.144
8	H	0.154
9	H	0.157
10	H	0.166
11	H	0.166
12	H	0.315

	x	y	z	Total
	2.602	-0.390	0.000	2.631
CHELPG
AIM
ESP

	x	y	z
x	11.043	0.967	0.000
y	0.967	7.299	0.000
z	0.000	0.000	4.423

<r²>	198.434
(<r²>)^1/2	14.087

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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