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	hartrees
Energy at 0K	-302.993525
Energy at 298.15K	-303.000575
HF Energy	-302.993525
Nuclear repulsion energy	221.332635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3509	88.30
2	A'	3389	3059	2.95
3	A'	3372	3043	0.27
4	A'	3274	2955	14.06
5	A'	3193	2882	13.77
6	A'	1958	1768	454.31
7	A'	1860	1679	9.49
8	A'	1654	1493	16.62
9	A'	1583	1428	10.01
10	A'	1498	1352	91.60
11	A'	1469	1326	11.69
12	A'	1446	1305	0.42
13	A'	1273	1149	191.88
14	A'	1187	1072	107.91
15	A'	1035	934	7.40
16	A'	941	849	21.05
17	A'	675	609	67.29
18	A'	539	486	7.51
19	A'	423	382	4.94
20	A'	220	199	0.77
21	A"	3237	2922	15.22
22	A"	1653	1492	11.57
23	A"	1233	1113	0.00
24	A"	1141	1030	74.31
25	A"	1000	903	20.59
26	A"	776	700	70.75
27	A"	587	530	161.13
28	A"	227	205	0.26
29	A"	207	187	0.77
30	A"	129	117	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.344	0.000
C2	0.000	0.625	0.000
C3	1.268	0.266	0.000
C4	2.424	1.227	0.000
O5	-0.668	-1.635	0.000
O6	-2.273	-0.071	0.000
H7	-0.311	1.650	0.000
H8	1.508	-0.780	0.000
H9	2.088	2.256	0.000
H10	3.046	1.065	0.875
H11	3.046	1.065	-0.875
H12	-1.411	-2.255	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4651	2.4446	3.8569	1.3614	1.2053	2.1440	2.6435	4.1128	4.4646	4.4646	1.9363
C2	1.4651		1.3184	2.4973	2.3570	2.3773	1.0708	2.0613	2.6494	3.1998	3.1998	3.2071
C3	2.4446	1.3184		1.5027	2.7137	3.5575	2.0997	1.0729	2.1521	2.1363	2.1363	3.6790
C4	3.8569	2.4973	1.5027		4.2131	4.8728	2.7667	2.2057	1.0822	1.0858	1.0858	5.1797
O5	1.3614	2.3570	2.7137	4.2131		2.2410	3.3045	2.3384	4.7683	4.6745	4.6745	0.9676
O6	1.2053	2.3773	3.5575	4.8728	2.2410		2.6103	3.8472	4.9431	5.5092	5.5092	2.3475
H7	2.1440	1.0708	2.0997	2.7667	3.3045	2.6103		3.0351	2.4739	3.5179	3.5179	4.0569
H8	2.6435	2.0613	1.0729	2.2057	2.3384	3.8472	3.0351		3.0906	2.5559	2.5559	3.2710
H9	4.1128	2.6494	2.1521	1.0822	4.7683	4.9431	2.4739	3.0906		1.7612	1.7612	5.7089
H10	4.4646	3.1998	2.1363	1.0858	4.6745	5.5092	3.5179	2.5559	1.7612		1.7490	5.6262
H11	4.4646	3.1998	2.1363	1.0858	4.6745	5.5092	3.5179	2.5559	1.7612	1.7490		5.6262
H12	1.9363	3.2071	3.6790	5.1797	0.9676	2.3475	4.0569	3.2710	5.7089	5.6262	5.6262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.784	C1	C2	H7	114.548
C1	O5	H12	111.363	C2	C1	O5	112.952
C2	C1	O6	125.523	C2	C3	C4	124.430
C2	C3	H8	118.730	C3	C2	H7	122.668
C3	C4	H9	111.694	C3	C4	H10	110.201
C3	C4	H11	110.201	C4	C3	H8	116.840
O5	C1	O6	121.525	H9	C4	H10	108.659
H9	C4	H11	108.659	H10	C4	H11	107.304

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.882
2	C	-0.372
3	C	-0.154
4	C	-0.637
5	O	-0.732
6	O	-0.625
7	H	0.262
8	H	0.277
9	H	0.225
10	H	0.230
11	H	0.230
12	H	0.413

	x	y	z	Total
	2.768	-0.481	0.000	2.809
CHELPG
AIM
ESP

	x	y	z
x	9.731	0.308	0.000
y	0.308	5.815	0.000
z	0.000	0.000	2.955

<r²>	197.615
(<r²>)^1/2	14.058

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

using model chemistry: HF/3-21G*

States and conformations

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