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	hartrees
Energy at 0K	-303.612927
Energy at 298.15K	-303.619590
HF Energy	-302.988939
Nuclear repulsion energy	217.778775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3404	19.12
2	A'	3180	3042	6.67
3	A'	3175	3036	0.02
4	A'	3102	2967	15.48
5	A'	3032	2900	14.17
6	A'	1821	1742	168.74
7	A'	1726	1651	14.94
8	A'	1573	1505	8.18
9	A'	1484	1419	7.25
10	A'	1423	1361	37.01
11	A'	1374	1314	2.26
12	A'	1343	1285	0.13
13	A'	1189	1137	167.14
14	A'	1100	1053	95.84
15	A'	976	934	8.90
16	A'	866	828	22.69
17	A'	626	599	57.14
18	A'	495	473	2.56
19	A'	393	376	3.70
20	A'	206	197	0.32
21	A"	3085	2951	16.97
22	A"	1565	1497	7.47
23	A"	1128	1079	0.02
24	A"	1019	975	46.92
25	A"	867	829	8.83
26	A"	683	653	49.41
27	A"	558	533	132.52
28	A"	204	195	0.52
29	A"	188	180	0.56
30	A"	108	103	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.119	-0.349	0.000
C2	0.000	0.633	0.000
C3	1.290	0.270	0.000
C4	2.454	1.248	0.000
O5	-0.659	-1.664	0.000
O6	-2.315	-0.074	0.000
H7	-0.313	1.677	0.000
H8	1.537	-0.792	0.000
H9	2.094	2.286	0.000
H10	3.084	1.095	0.889
H11	3.084	1.095	-0.889
H12	-1.448	-2.265	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4889	2.4867	3.9131	1.3923	1.2272	2.1802	2.6925	4.1554	4.5320	4.5320	1.9441
C2	1.4889		1.3402	2.5296	2.3897	2.4203	1.0890	2.0963	2.6679	3.2428	3.2428	3.2401
C3	2.4867	1.3402		1.5203	2.7453	3.6208	2.1324	1.0898	2.1709	2.1657	2.1657	3.7309
C4	3.9131	2.5296	1.5203		4.2623	4.9483	2.7995	2.2358	1.0988	1.1001	1.1001	5.2500
O5	1.3923	2.3897	2.7453	4.2623		2.2947	3.3581	2.3634	4.8148	4.7342	4.7342	0.9917
O6	1.2272	2.4203	3.6208	4.9483	2.2947		2.6595	3.9181	5.0010	5.5950	5.5950	2.3563
H7	2.1802	1.0890	2.1324	2.7995	3.3581	2.6595		3.0846	2.4830	3.5591	3.5591	4.1020
H8	2.6925	2.0963	1.0898	2.2358	2.3634	3.9181	3.0846		3.1277	2.5964	2.5964	3.3289
H9	4.1554	2.6679	2.1709	1.0988	4.8148	5.0010	2.4830	3.1277		1.7856	1.7856	5.7672
H10	4.5320	3.2428	2.1657	1.1001	4.7342	5.5950	3.5591	2.5964	1.7856		1.7770	5.7112
H11	4.5320	3.2428	2.1657	1.1001	4.7342	5.5950	3.5591	2.5964	1.7856	1.7770		5.7112
H12	1.9441	3.2401	3.7309	5.2500	0.9917	2.3563	4.1020	3.3289	5.7672	5.7112	5.7112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.955	C1	C2	H7	114.615
C1	O5	H12	108.094	C2	C1	O5	112.037
C2	C1	O6	125.754	C2	C3	C4	124.215
C2	C3	H8	118.874	C3	C2	H7	122.430
C3	C4	H9	110.942	C3	C4	H10	110.449
C3	C4	H11	110.449	C4	C3	H8	116.911
O5	C1	O6	122.208	H9	C4	H10	108.591
H9	C4	H11	108.591	H10	C4	H11	107.728

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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