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	hartrees
Energy at 0K	-305.167520
Energy at 298.15K	-305.174102
HF Energy	-304.551482
Nuclear repulsion energy	216.321789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3428	48.82
2	A'	3203	3043	9.38
3	A'	3197	3038	0.23
4	A'	3142	2985	17.59
5	A'	3052	2900	17.74
6	A'	1751	1664	122.77
7	A'	1669	1586	83.68
8	A'	1564	1486	7.95
9	A'	1491	1417	6.30
10	A'	1389	1320	49.52
11	A'	1369	1300	17.01
12	A'	1346	1278	0.91
13	A'	1190	1131	120.79
14	A'	1123	1067	118.37
15	A'	994	944	29.62
16	A'	858	816	46.46
17	A'	615	584	49.14
18	A'	498	473	2.93
19	A'	387	368	5.10
20	A'	196	186	0.48
21	A"	3125	2969	18.68
22	A"	1550	1473	8.54
23	A"	1126	1069	0.68
24	A"	1007	957	41.15
25	A"	823	782	8.37
26	A"	659	626	73.21
27	A"	585	556	127.24
28	A"	195	185	0.58
29	A"	186	177	0.09
30	A"	89	84	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.104	-0.367	0.000
C2	0.000	0.616	0.000
C3	1.314	0.287	0.000
C4	2.438	1.298	0.000
O5	-0.665	-1.703	0.000
O6	-2.323	-0.080	0.000
H7	-0.327	1.657	0.000
H8	1.594	-0.768	0.000
H9	2.047	2.325	0.000
H10	3.078	1.172	0.886
H11	3.078	1.172	-0.886
H12	-1.451	-2.297	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4786	2.5052	3.9138	1.4059	1.2530	2.1685	2.7277	4.1444	4.5436	4.5436	1.9602
C2	1.4786		1.3547	2.5315	2.4129	2.4254	1.0908	2.1111	2.6663	3.2510	3.2510	3.2541
C3	2.5052	1.3547		1.5112	2.8074	3.6561	2.1372	1.0916	2.1650	2.1630	2.1630	3.7845
C4	3.9138	2.5315	1.5112		4.3170	4.9566	2.7878	2.2310	1.0988	1.1001	1.1001	5.2954
O5	1.4059	2.4129	2.8074	4.3170		2.3205	3.3772	2.4457	4.8560	4.8026	4.8026	0.9843
O6	1.2530	2.4254	3.6561	4.9566	2.3205		2.6464	3.9777	4.9882	5.6150	5.6150	2.3827
H7	2.1685	1.0908	2.1372	2.7878	3.3772	2.6464		3.0933	2.4657	3.5515	3.5515	4.1104
H8	2.7277	2.1111	1.0916	2.2310	2.4457	3.9777	3.0933		3.1252	2.5976	2.5976	3.4073
H9	4.1444	2.6663	2.1650	1.0988	4.8560	4.9882	2.4657	3.1252		1.7824	1.7824	5.7958
H10	4.5436	3.2510	2.1630	1.1001	4.8026	5.6150	3.5515	2.5976	1.7824		1.7713	5.7728
H11	4.5436	3.2510	2.1630	1.1001	4.8026	5.6150	3.5515	2.5976	1.7824	1.7713		5.7728
H12	1.9602	3.2541	3.7845	5.2954	0.9843	2.3827	4.1104	3.4073	5.7958	5.7728	5.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.255	C1	C2	H7	114.281
C1	O5	H12	108.910	C2	C1	O5	113.527
C2	C1	O6	125.021	C2	C3	C4	124.000
C2	C3	H8	118.912	C3	C2	H7	121.464
C3	C4	H9	111.114	C3	C4	H10	110.870
C3	C4	H11	110.870	C4	C3	H8	117.088
O5	C1	O6	121.452	H9	C4	H10	108.309
H9	C4	H11	108.309	H10	C4	H11	107.232

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H6O2 (Crotonic Acid)

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

States and conformations

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