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	hartrees
Energy at 0K	-304.779535
Energy at 298.15K	-304.786546
HF Energy	-304.779535
Nuclear repulsion energy	222.192320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4130	3752	135.06
2	A'	3345	3039	5.84
3	A'	3328	3024	4.30
4	A'	3250	2952	21.60
5	A'	3163	2874	23.74
6	A'	2000	1817	646.53
7	A'	1856	1686	21.30
8	A'	1601	1455	14.43
9	A'	1537	1396	11.01
10	A'	1505	1367	122.68
11	A'	1439	1307	6.96
12	A'	1407	1278	8.46
13	A'	1333	1211	255.36
14	A'	1197	1087	24.71
15	A'	1039	944	4.97
16	A'	952	865	19.90
17	A'	693	629	67.08
18	A'	541	491	5.26
19	A'	410	372	3.86
20	A'	208	189	1.42
21	A"	3213	2919	25.82
22	A"	1597	1450	8.54
23	A"	1187	1079	5.07
24	A"	1102	1001	44.34
25	A"	962	874	31.26
26	A"	775	704	42.64
27	A"	598	543	106.19
28	A"	222	201	0.19
29	A"	208	189	0.54
30	A"	111	101	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.095	-0.385	0.000
C2	0.000	0.606	0.000
C3	1.283	0.290	0.000
C4	2.407	1.280	0.000
O5	-0.687	-1.653	0.000
O6	-2.244	-0.096	0.000
H7	-0.338	1.627	0.000
H8	1.558	-0.751	0.000
H9	2.043	2.301	0.000
H10	3.036	1.135	0.874
H11	3.036	1.135	-0.874
H12	-1.455	-2.204	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4775	2.4724	3.8778	1.3316	1.1848	2.1501	2.6786	4.1307	4.4877	4.4877	1.8536
C2	1.4775		1.3218	2.4992	2.3614	2.3513	1.0749	2.0669	2.6541	3.2029	3.2029	3.1644
C3	2.4724	1.3218		1.4977	2.7669	3.5483	2.1013	1.0770	2.1497	2.1329	2.1329	3.7034
C4	3.8778	2.4992	1.4977		4.2631	4.8500	2.7661	2.2018	1.0834	1.0868	1.0868	5.2010
O5	1.3316	2.3614	2.7669	4.2631		2.2020	3.2983	2.4194	4.8045	4.7323	4.7323	0.9451
O6	1.1848	2.3513	3.5483	4.8500	2.2020		2.5694	3.8584	4.9113	5.4912	5.4912	2.2507
H7	2.1501	1.0749	2.1013	2.7661	3.2983	2.5694		3.0416	2.4741	3.5192	3.5192	3.9902
H8	2.6786	2.0669	1.0770	2.2018	2.4194	3.8584	3.0416		3.0905	2.5507	2.5507	3.3449
H9	4.1307	2.6541	2.1497	1.0834	4.8045	4.9113	2.4741	3.0905		1.7632	1.7632	5.7030
H10	4.4877	3.2029	2.1329	1.0868	4.7323	5.4912	3.5192	2.5507	1.7632		1.7487	5.6636
H11	4.4877	3.2029	2.1329	1.0868	4.7323	5.4912	3.5192	2.5507	1.7632	1.7487		5.6636
H12	1.8536	3.1644	3.7034	5.2010	0.9451	2.2507	3.9902	3.3449	5.7030	5.6636	5.6636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.978	C1	C2	H7	113.853
C1	O5	H12	107.802	C2	C1	O5	114.313
C2	C1	O6	123.691	C2	C3	C4	124.735
C2	C3	H8	118.653	C3	C2	H7	122.169
C3	C4	H9	111.785	C3	C4	H10	110.223
C3	C4	H11	110.223	C4	C3	H8	116.612
O5	C1	O6	121.996	H9	C4	H10	108.676
H9	C4	H11	108.676	H10	C4	H11	107.125

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

using model chemistry: HF/6-311G**

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	0.592
2	C	-0.278
3	C	-0.065
4	C	-0.204
5	O	-0.433
6	O	-0.462
7	H	0.122
8	H	0.131
9	H	0.103
10	H	0.110
11	H	0.110
12	H	0.273

	x	y	z	Total
	2.888	-0.474	0.000	2.927
CHELPG
AIM
ESP

	x	y	z
x	10.486	0.454	0.000
y	0.454	6.527	0.000
z	0.000	0.000	4.259

<r²>	198.006
(<r²>)^1/2	14.071

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

using model chemistry: HF/6-311G**

States and conformations

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