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	hartrees
Energy at 0K	-306.039007
Energy at 298.15K	-306.045761
HF Energy	-306.039007
Nuclear repulsion energy	219.082546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3525	52.93
2	A'	3244	3101	4.15
3	A'	3216	3074	2.72
4	A'	3167	3027	12.71
5	A'	3057	2922	12.82
6	A'	1789	1710	336.21
7	A'	1729	1653	63.11
8	A'	1529	1461	18.71
9	A'	1462	1398	15.81
10	A'	1415	1353	100.89
11	A'	1365	1305	4.02
12	A'	1336	1277	1.70
13	A'	1197	1144	141.02
14	A'	1148	1097	90.94
15	A'	1003	959	35.10
16	A'	898	859	26.03
17	A'	625	598	54.82
18	A'	510	487	5.96
19	A'	394	376	4.57
20	A'	195	187	0.82
21	A"	3124	2986	11.51
22	A"	1522	1455	14.52
23	A"	1115	1066	0.02
24	A"	1036	991	52.49
25	A"	893	854	6.86
26	A"	703	672	67.69
27	A"	597	571	129.70
28	A"	211	201	0.20
29	A"	196	188	0.63
30	A"	117	111	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.094	-0.352	0.000
C2	0.000	0.613	0.000
C3	1.298	0.273	0.000
C4	2.427	1.247	0.000
O5	-0.678	-1.665	0.000
O6	-2.295	-0.058	0.000
H7	-0.319	1.650	0.000
H8	1.554	-0.785	0.000
H9	2.076	2.282	0.000
H10	3.068	1.099	0.879
H11	3.068	1.099	-0.879
H12	-1.456	-2.255	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4589	2.4730	3.8674	1.3773	1.2359	2.1468	2.6838	4.1219	4.4948	4.4948	1.9374
C2	1.4589		1.3421	2.5087	2.3763	2.3908	1.0853	2.0904	2.6640	3.2283	3.2283	3.2167
C3	2.4730	1.3421		1.4905	2.7678	3.6084	2.1244	1.0886	2.1541	2.1416	2.1416	3.7392
C4	3.8674	2.5087	1.4905		4.2563	4.8990	2.7763	2.2109	1.0936	1.0976	1.0976	5.2292
O5	1.3773	2.3763	2.7678	4.2563		2.2795	3.3342	2.3992	4.8126	4.7373	4.7373	0.9772
O6	1.2359	2.3908	3.6084	4.8990	2.2795		2.6115	3.9171	4.9580	5.5562	5.5562	2.3516
H7	2.1468	1.0853	2.1244	2.7763	3.3342	2.6115		3.0725	2.4776	3.5428	3.5428	4.0675
H8	2.6838	2.0904	1.0886	2.2109	2.3992	3.9171	3.0725		3.1110	2.5716	2.5716	3.3505
H9	4.1219	2.6640	2.1541	1.0936	4.8126	4.9580	2.4776	3.1110		1.7764	1.7764	5.7503
H10	4.4948	3.2283	2.1416	1.0976	4.7373	5.5562	3.5428	2.5716	1.7764		1.7578	5.7004
H11	4.4948	3.2283	2.1416	1.0976	4.7373	5.5562	3.5428	2.5716	1.7764	1.7578		5.7004
H12	1.9374	3.2167	3.7392	5.2292	0.9772	2.3516	4.0675	3.3505	5.7503	5.7004	5.7004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.937	C1	C2	H7	114.286
C1	O5	H12	109.565	C2	C1	O5	113.796
C2	C1	O6	124.845	C2	C3	C4	124.580
C2	C3	H8	118.257	C3	C2	H7	121.776
C3	C4	H9	112.029	C3	C4	H10	110.763
C3	C4	H11	110.763	C4	C3	H8	117.162
O5	C1	O6	121.359	H9	C4	H10	108.336
H9	C4	H11	108.336	H10	C4	H11	106.406

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.486
2	C	-0.167
3	C	-0.091
4	C	-0.563
5	O	-0.600
6	O	-0.445
7	H	0.192
8	H	0.209
9	H	0.187
10	H	0.195
11	H	0.195
12	H	0.403

	x	y	z	Total
	2.858	-0.374	0.000	2.882
CHELPG
AIM
ESP

	x	y	z
x	10.986	0.739	0.000
y	0.739	6.827	0.000
z	0.000	0.000	3.501

<r²>	200.506
(<r²>)^1/2	14.160

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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