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	hartrees
Energy at 0K	-306.382225
Energy at 298.15K	-306.388736
HF Energy	-306.382225
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3601	78.58
2	A'	3232	3066	4.62
3	A'	3208	3042	5.49
4	A'	3165	3002	12.52
5	A'	3068	2910	16.05
6	A'	1876	1780	412.20
7	A'	1759	1669	24.99
8	A'	1513	1435	15.77
9	A'	1439	1365	23.25
10	A'	1425	1351	95.59
11	A'	1352	1283	3.25
12	A'	1313	1245	5.42
13	A'	1235	1172	221.79
14	A'	1136	1078	22.77
15	A'	992	941	9.63
16	A'	901	854	19.56
17	A'	636	603	58.88
18	A'	504	479	3.62
19	A'	389	369	3.49
20	A'	193	183	1.07
21	A"	3132	2971	13.60
22	A"	1508	1430	9.57
23	A"	1085	1029	0.98
24	A"	1016	964	35.17
25	A"	867	822	17.36
26	A"	705	669	60.63
27	A"	591	561	76.05
28	A"	186	176	0.81
29	A"	172	163	0.00
30	A"	49	46	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.094	-0.379	0.000
C2	0.000	0.609	0.000
C3	1.296	0.290	0.000
C4	2.412	1.285	0.000
O5	-0.677	-1.667	0.000
O6	-2.271	-0.097	0.000
H7	-0.333	1.642	0.000
H8	1.572	-0.762	0.000
H9	2.039	2.313	0.000
H10	3.050	1.146	0.880
H11	3.050	1.146	-0.880
H12	-1.487	-2.201	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4738	2.4816	3.8803	1.3538	1.2102	2.1599	2.6936	4.1310	4.5026	4.5026	1.8641
C2	1.4738		1.3347	2.5046	2.3742	2.3776	1.0860	2.0864	2.6578	3.2199	3.2199	3.1791
C3	2.4816	1.3347		1.4949	2.7785	3.5875	2.1175	1.0880	2.1557	2.1412	2.1412	3.7348
C4	3.8803	2.5046	1.4949		4.2721	4.8817	2.7680	2.2127	1.0937	1.0964	1.0964	5.2297
O5	1.3538	2.3742	2.7785	4.2721		2.2376	3.3272	2.4241	4.8186	4.7514	4.7514	0.9704
O6	1.2102	2.3776	3.5875	4.8817	2.2376		2.6035	3.9002	4.9379	5.5345	5.5345	2.2459
H7	2.1599	1.0860	2.1175	2.7680	3.3272	2.6035		3.0684	2.4655	3.5314	3.5314	4.0131
H8	2.6936	2.0864	1.0880	2.2127	2.4241	3.9002	3.0684		3.1110	2.5689	2.5689	3.3805
H9	4.1310	2.6578	2.1557	1.0937	4.8186	4.9379	2.4655	3.1110		1.7778	1.7778	5.7283
H10	4.5026	3.2199	2.1412	1.0964	4.7514	5.5345	3.5314	2.5689	1.7778		1.7601	5.7062
H11	4.5026	3.2199	2.1412	1.0964	4.7514	5.5345	3.5314	2.5689	1.7778	1.7601		5.7062
H12	1.8641	3.1791	3.7348	5.2297	0.9704	2.2459	4.0131	3.3805	5.7283	5.7062	5.7062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.085	C1	C2	H7	114.223
C1	O5	H12	105.461	C2	C1	O5	114.140
C2	C1	O6	124.418	C2	C3	C4	124.440
C2	C3	H8	118.545	C3	C2	H7	121.692
C3	C4	H9	111.833	C3	C4	H10	110.501
C3	C4	H11	110.501	C4	C3	H8	117.015
O5	C1	O6	121.442	H9	C4	H10	108.535
H9	C4	H11	108.535	H10	C4	H11	106.773

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

using model chemistry: wB97X-D/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	0.590
2	C	-0.226
3	C	-0.095
4	C	-0.554
5	O	-0.604
6	O	-0.490
7	H	0.185
8	H	0.198
9	H	0.186
10	H	0.190
11	H	0.190
12	H	0.429

	x	y	z	Total
	2.607	-0.443	0.000	2.645
CHELPG
AIM
ESP

	x	y	z
x	10.644	0.725	0.000
y	0.725	6.858	0.000
z	0.000	0.000	3.831

<r²>	199.438
(<r²>)^1/2	14.122

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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