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	hartrees
Energy at 0K	-303.516436
Energy at 298.15K	-303.523279
HF Energy	-302.992092
Nuclear repulsion energy	219.455524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3448	42.61
2	A'	3286	3057	4.00
3	A'	3277	3049	0.42
4	A'	3201	2979	13.36
5	A'	3126	2909	11.48
6	A'	1877	1746	281.00
7	A'	1791	1666	11.74
8	A'	1611	1499	12.41
9	A'	1529	1422	8.79
10	A'	1455	1354	57.16
11	A'	1417	1318	4.42
12	A'	1388	1291	0.09
13	A'	1226	1141	176.60
14	A'	1140	1061	104.16
15	A'	1007	937	9.22
16	A'	901	838	21.61
17	A'	647	602	61.04
18	A'	514	478	4.40
19	A'	407	379	4.13
20	A'	212	197	0.48
21	A"	3178	2957	14.16
22	A"	1605	1493	9.39
23	A"	1174	1092	0.06
24	A"	1071	997	54.95
25	A"	922	858	15.15
26	A"	722	672	56.71
27	A"	575	535	141.85
28	A"	215	200	0.39
29	A"	197	183	0.67
30	A"	117	108	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.108	-0.346	0.000
C2	0.000	0.630	0.000
C3	1.279	0.269	0.000
C4	2.438	1.237	0.000
O5	-0.659	-1.650	0.000
O6	-2.296	-0.074	0.000
H7	-0.311	1.665	0.000
H8	1.523	-0.785	0.000
H9	2.088	2.270	0.000
H10	3.064	1.080	0.882
H11	3.064	1.080	-0.882
H12	-1.431	-2.257	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4768	2.4651	3.8833	1.3795	1.2188	2.1628	2.6673	4.1302	4.4963	4.4963	1.9381
C2	1.4768		1.3288	2.5121	2.3737	2.4016	1.0804	2.0785	2.6550	3.2196	3.2196	3.2222
C3	2.4651	1.3288		1.5099	2.7278	3.5915	2.1156	1.0819	2.1582	2.1496	2.1496	3.7047
C4	3.8833	2.5121	1.5099		4.2342	4.9120	2.7819	2.2194	1.0905	1.0926	1.0926	5.2130
O5	1.3795	2.3737	2.7278	4.2342		2.2728	3.3332	2.3473	4.7871	4.7004	4.7004	0.9816
O6	1.2188	2.4016	3.5915	4.9120	2.2728		2.6385	3.8846	4.9712	5.5531	5.5531	2.3486
H7	2.1628	1.0804	2.1156	2.7819	3.3332	2.6385		3.0599	2.4743	3.5367	3.5367	4.0784
H8	2.6673	2.0785	1.0819	2.2194	2.3473	3.8846	3.0599		3.1067	2.5750	2.5750	3.3002
H9	4.1302	2.6550	2.1582	1.0905	4.7871	4.9712	2.4743	3.1067		1.7734	1.7734	5.7338
H10	4.4963	3.2196	2.1496	1.0926	4.7004	5.5531	3.5367	2.5750	1.7734		1.7633	5.6671
H11	4.4963	3.2196	2.1496	1.0926	4.7004	5.5531	3.5367	2.5750	1.7734	1.7633		5.6671
H12	1.9381	3.2222	3.7047	5.2130	0.9816	2.3486	4.0784	3.3002	5.7338	5.6671	5.6671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.877	C1	C2	H7	114.625
C1	O5	H12	109.180	C2	C1	O5	112.373
C2	C1	O6	125.719	C2	C3	C4	124.370
C2	C3	H8	118.778	C3	C2	H7	122.498
C3	C4	H9	111.164	C3	C4	H10	110.343
C3	C4	H11	110.343	C4	C3	H8	116.852
O5	C1	O6	121.908	H9	C4	H10	108.651
H9	C4	H11	108.651	H10	C4	H11	107.592

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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