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	hartrees
Energy at 0K	-305.728093
Energy at 298.15K	-305.734761
HF Energy	-304.739459
Nuclear repulsion energy	218.463292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3669	75.85
2	A'	3214	3113	4.05
3	A'	3195	3095	2.96
4	A'	3129	3031	15.08
5	A'	3035	2940	17.85
6	A'	1798	1742	417.41
7	A'	1714	1661	27.81
8	A'	1481	1434	10.08
9	A'	1410	1365	10.91
10	A'	1395	1352	62.83
11	A'	1327	1286	3.63
12	A'	1295	1255	4.92
13	A'	1227	1189	209.98
14	A'	1125	1090	23.70
15	A'	972	942	15.50
16	A'	879	851	22.04
17	A'	626	607	48.93
18	A'	499	483	2.69
19	A'	382	370	3.72
20	A'	194	188	1.05
21	A"	3101	3004	13.60
22	A"	1472	1426	6.17
23	A"	1068	1034	3.33
24	A"	994	963	35.01
25	A"	851	825	13.55
26	A"	690	669	31.27
27	A"	584	566	78.32
28	A"	207	201	0.14
29	A"	195	189	0.44
30	A"	97	94	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.108	-0.376	0.000
C2	0.000	0.616	0.000
C3	1.309	0.279	0.000
C4	2.438	1.278	0.000
O5	-0.685	-1.675	0.000
O6	-2.291	-0.079	0.000
H7	-0.329	1.659	0.000
H8	1.579	-0.784	0.000
H9	2.059	2.313	0.000
H10	3.078	1.135	0.889
H11	3.078	1.135	-0.889
H12	-1.493	-2.211	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4868	2.5041	3.9129	1.3663	1.2194	2.1788	2.7184	4.1551	4.5385	4.5385	1.8752
C2	1.4868		1.3516	2.5265	2.3905	2.3938	1.0944	2.1103	2.6691	3.2458	3.2458	3.1966
C3	2.5041	1.3516		1.5079	2.7913	3.6175	2.1424	1.0965	2.1687	2.1573	2.1573	3.7483
C4	3.9129	2.5265	1.5079		4.2980	4.9197	2.7934	2.2338	1.1023	1.1046	1.1046	5.2563
O5	1.3663	2.3905	2.7913	4.2980		2.2641	3.3529	2.4333	4.8412	4.7798	4.7798	0.9699
O6	1.2194	2.3938	3.6175	4.9197	2.2641		2.6208	3.9340	4.9647	5.5759	5.5759	2.2765
H7	2.1788	1.0944	2.1424	2.7934	3.3529	2.6208		3.1004	2.4767	3.5603	3.5603	4.0414
H8	2.7184	2.1103	1.0965	2.2338	2.4333	3.9340	3.1004		3.1344	2.5922	2.5922	3.3878
H9	4.1551	2.6691	2.1687	1.1023	4.8412	4.9647	2.4767	3.1344		1.7933	1.7933	5.7525
H10	4.5385	3.2458	2.1573	1.1046	4.7798	5.5759	3.5603	2.5922	1.7933		1.7776	5.7344
H11	4.5385	3.2458	2.1573	1.1046	4.7798	5.5759	3.5603	2.5922	1.7933	1.7776		5.7344
H12	1.8752	3.1966	3.7483	5.2563	0.9699	2.2765	4.0414	3.3878	5.7525	5.7344	5.7344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.758	C1	C2	H7	114.299
C1	O5	H12	105.514	C2	C1	O5	113.764
C2	C1	O6	124.099	C2	C3	C4	124.051
C2	C3	H8	118.712	C3	C2	H7	121.943
C3	C4	H9	111.431	C3	C4	H10	110.372
C3	C4	H11	110.372	C4	C3	H8	117.237
O5	C1	O6	122.137	H9	C4	H10	108.701
H9	C4	H11	108.701	H10	C4	H11	107.144

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

using model chemistry: QCISD/aug-cc-pVDZ

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

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