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	hartrees
Energy at 0K	-305.650282
Energy at 298.15K	-305.656823
HF Energy	-304.715326
Nuclear repulsion energy	219.623261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3571	92.25
2	A'	3277	3078	3.40
3	A'	3260	3062	2.80
4	A'	3224	3028	11.18
5	A'	3115	2926	15.27
6	A'	1805	1696	341.19
7	A'	1724	1619	39.87
8	A'	1535	1442	12.88
9	A'	1457	1369	5.32
10	A'	1395	1310	109.11
11	A'	1356	1274	5.99
12	A'	1327	1246	5.46
13	A'	1210	1136	167.43
14	A'	1147	1077	57.47
15	A'	994	933	20.89
16	A'	895	840	27.71
17	A'	625	587	50.64
18	A'	501	471	2.52
19	A'	388	364	3.93
20	A'	196	184	0.91
21	A"	3197	3003	9.37
22	A"	1520	1427	8.30
23	A"	1088	1022	4.17
24	A"	1006	945	39.21
25	A"	824	774	14.96
26	A"	682	641	30.17
27	A"	552	518	100.76
28	A"	191	179	0.22
29	A"	182	171	0.44
30	A"	68	64	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.095	-0.374	0.000
C2	0.000	0.608	0.000
C3	1.303	0.281	0.000
C4	2.413	1.278	0.000
O5	-0.670	-1.671	0.000
O6	-2.283	-0.079	0.000
H7	-0.327	1.639	0.000
H8	1.573	-0.768	0.000
H9	2.033	2.297	0.000
H10	3.047	1.144	0.877
H11	3.047	1.144	-0.877
H12	-1.477	-2.212	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4713	2.4858	3.8782	1.3648	1.2243	2.1555	2.6975	4.1135	4.4982	4.4982	1.8770
C2	1.4713		1.3433	2.5046	2.3756	2.3843	1.0818	2.0906	2.6428	3.2158	3.2158	3.1835
C3	2.4858	1.3433		1.4928	2.7749	3.6039	2.1216	1.0835	2.1445	2.1346	2.1346	3.7335
C4	3.8782	2.5046	1.4928		4.2665	4.8886	2.7637	2.2123	1.0879	1.0902	1.0902	5.2263
O5	1.3648	2.3756	2.7749	4.2665		2.2670	3.3283	2.4179	4.8011	4.7442	4.7442	0.9715
O6	1.2243	2.3843	3.6039	4.8886	2.2670		2.6039	3.9178	4.9266	5.5387	5.5387	2.2809
H7	2.1555	1.0818	2.1216	2.7637	3.3283	2.6039		3.0673	2.4492	3.5211	3.5211	4.0196
H8	2.6975	2.0906	1.0835	2.2123	2.4179	3.9178	3.0673		3.0999	2.5684	2.5684	3.3745
H9	4.1135	2.6428	2.1445	1.0879	4.8011	4.9266	2.4492	3.0999		1.7690	1.7690	5.7140
H10	4.4982	3.2158	2.1346	1.0902	4.7442	5.5387	3.5211	2.5684	1.7690		1.7532	5.7005
H11	4.4982	3.2158	2.1346	1.0902	4.7442	5.5387	3.5211	2.5684	1.7690	1.7532		5.7005
H12	1.8770	3.1835	3.7335	5.2263	0.9715	2.2809	4.0196	3.3745	5.7140	5.7005	5.7005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.994	C1	C2	H7	114.320
C1	O5	H12	105.673	C2	C1	O5	113.729
C2	C1	O6	124.127	C2	C3	C4	123.962
C2	C3	H8	118.574	C3	C2	H7	121.685
C3	C4	H9	111.441	C3	C4	H10	110.499
C3	C4	H11	110.499	C4	C3	H8	117.463
O5	C1	O6	122.144	H9	C4	H10	108.616
H9	C4	H11	108.616	H10	C4	H11	107.038

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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