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	hartrees
Energy at 0K	-305.945150
Energy at 298.15K	-305.951885
HF Energy	-304.813105
Nuclear repulsion energy	220.873121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3858	3602	88.50
2	A'	3232	3017	2.94
3	A'	3210	2997	2.46
4	A'	3151	2942	12.45
5	A'	3060	2857	14.29
6	A'	1886	1761	393.84
7	A'	1758	1642	18.66
8	A'	1510	1410	11.38
9	A'	1437	1341	37.20
10	A'	1429	1334	62.32
11	A'	1352	1262	3.37
12	A'	1314	1227	5.69
13	A'	1244	1161	209.46
14	A'	1137	1062	22.96
15	A'	991	926	9.51
16	A'	900	840	20.46
17	A'	643	601	55.20
18	A'	508	475	2.68
19	A'	387	362	3.20
20	A'	195	182	1.09
21	A"	3123	2916	11.79
22	A"	1503	1403	7.09
23	A"	1094	1022	3.08
24	A"	1027	959	36.20
25	A"	885	826	13.90
26	A"	713	666	32.52
27	A"	576	537	83.43
28	A"	207	193	0.25
29	A"	196	183	0.52
30	A"	97	91	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.382	0.000
C2	0.000	0.607	0.000
C3	1.292	0.286	0.000
C4	2.408	1.282	0.000
O5	-0.674	-1.663	0.000
O6	-2.263	-0.090	0.000
H7	-0.332	1.636	0.000
H8	1.564	-0.763	0.000
H9	2.031	2.303	0.000
H10	3.042	1.146	0.877
H11	3.042	1.146	-0.877
H12	-1.472	-2.200	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4775	2.4811	3.8798	1.3488	1.2014	2.1580	2.6885	4.1223	4.4987	4.4987	1.8563
C2	1.4775		1.3319	2.5003	2.3682	2.3678	1.0805	2.0794	2.6455	3.2116	3.2116	3.1703
C3	2.4811	1.3319		1.4956	2.7682	3.5748	2.1124	1.0827	2.1484	2.1380	2.1380	3.7178
C4	3.8798	2.5003	1.4956		4.2625	4.8677	2.7626	2.2117	1.0885	1.0911	1.0911	5.2134
O5	1.3488	2.3682	2.7682	4.2625		2.2353	3.3162	2.4125	4.8004	4.7399	4.7399	0.9623
O6	1.2014	2.3678	3.5748	4.8677	2.2353		2.5895	3.8855	4.9153	5.5171	5.5171	2.2530
H7	2.1580	1.0805	2.1124	2.7626	3.3162	2.5895		3.0575	2.4553	3.5209	3.5209	4.0017
H8	2.6885	2.0794	1.0827	2.2117	2.4125	3.8855	3.0575		3.1010	2.5680	2.5680	3.3597
H9	4.1223	2.6455	2.1484	1.0885	4.8004	4.9153	2.4553	3.1010		1.7699	1.7699	5.7053
H10	4.4987	3.2116	2.1380	1.0911	4.7399	5.5171	3.5209	2.5680	1.7699		1.7538	5.6873
H11	4.4987	3.2116	2.1380	1.0911	4.7399	5.5171	3.5209	2.5680	1.7699	1.7538		5.6873
H12	1.8563	3.1703	3.7178	5.2134	0.9623	2.2530	4.0017	3.3597	5.7053	5.6873	5.6873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.961	C1	C2	H7	114.144
C1	O5	H12	105.657	C2	C1	O5	113.765
C2	C1	O6	123.890	C2	C3	C4	124.227
C2	C3	H8	118.529	C3	C2	H7	121.894
C3	C4	H9	111.518	C3	C4	H10	110.514
C3	C4	H11	110.514	C4	C3	H8	117.244
O5	C1	O6	122.345	H9	C4	H10	108.595
H9	C4	H11	108.595	H10	C4	H11	106.967

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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

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