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	hartrees
Energy at 0K	-304.814830
Energy at 298.15K	-304.821855
HF Energy	-304.814830
Nuclear repulsion energy	222.399007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4115	3745	133.68
2	A'	3343	3043	5.06
3	A'	3324	3025	4.02
4	A'	3243	2951	19.96
5	A'	3159	2875	22.35
6	A'	1983	1805	641.68
7	A'	1850	1684	21.72
8	A'	1601	1457	14.16
9	A'	1539	1400	9.74
10	A'	1502	1367	125.47
11	A'	1441	1311	6.05
12	A'	1410	1283	7.71
13	A'	1323	1204	236.07
14	A'	1196	1089	27.38
15	A'	1037	944	4.70
16	A'	951	865	19.73
17	A'	691	629	63.01
18	A'	540	492	4.57
19	A'	410	373	3.69
20	A'	209	190	1.64
21	A"	3204	2916	22.10
22	A"	1596	1453	7.38
23	A"	1191	1084	4.64
24	A"	1104	1005	44.64
25	A"	969	882	25.80
26	A"	777	707	35.64
27	A"	597	543	98.28
28	A"	225	205	0.18
29	A"	210	191	0.55
30	A"	110	100	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.091	-0.390	0.000
C2	0.000	0.604	0.000
C3	1.282	0.294	0.000
C4	2.399	1.289	0.000
O5	-0.684	-1.656	0.000
O6	-2.240	-0.100	0.000
H7	-0.340	1.622	0.000
H8	1.563	-0.743	0.000
H9	2.031	2.305	0.000
H10	3.028	1.147	0.872
H11	3.028	1.147	-0.872
H12	-1.451	-2.207	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4762	2.4699	3.8726	1.3301	1.1850	2.1472	2.6776	4.1248	4.4820	4.4820	1.8527
C2	1.4762		1.3190	2.4944	2.3617	2.3486	1.0725	2.0636	2.6494	3.1973	3.1973	3.1641
C3	2.4699	1.3190		1.4952	2.7694	3.5444	2.0959	1.0746	2.1462	2.1296	2.1296	3.7053
C4	3.8726	2.4944	1.4952		4.2632	4.8425	2.7589	2.1969	1.0812	1.0848	1.0848	5.2004
O5	1.3301	2.3617	2.7694	4.2632		2.2005	3.2957	2.4254	4.8028	4.7323	4.7323	0.9447
O6	1.1850	2.3486	3.5444	4.8425	2.2005		2.5645	3.8572	4.9024	5.4836	5.4836	2.2497
H7	2.1472	1.0725	2.0959	2.7589	3.2957	2.5645		3.0352	2.4678	3.5112	3.5112	3.9868
H8	2.6776	2.0636	1.0746	2.1969	2.4254	3.8572	3.0352		3.0842	2.5451	2.5451	3.3512
H9	4.1248	2.6494	2.1462	1.0812	4.8028	4.9024	2.4678	3.0842		1.7598	1.7598	5.7002
H10	4.4820	3.1973	2.1296	1.0848	4.7323	5.4836	3.5112	2.5451	1.7598		1.7445	5.6633
H11	4.4820	3.1973	2.1296	1.0848	4.7323	5.4836	3.5112	2.5451	1.7598	1.7445		5.6633
H12	1.8527	3.1641	3.7053	5.2004	0.9447	2.2497	3.9868	3.3512	5.7002	5.6633	5.6633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.064	C1	C2	H7	113.855
C1	O5	H12	107.858	C2	C1	O5	114.512
C2	C1	O6	123.523	C2	C3	C4	124.715
C2	C3	H8	118.750	C3	C2	H7	122.081
C3	C4	H9	111.810	C3	C4	H10	110.247
C3	C4	H11	110.247	C4	C3	H8	116.534
O5	C1	O6	121.965	H9	C4	H10	108.677
H9	C4	H11	108.677	H10	C4	H11	107.044

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.428
2	C	-0.266
3	C	-0.098
4	C	-0.249
5	O	-0.316
6	O	-0.406
7	H	0.181
8	H	0.181
9	H	0.104
10	H	0.102
11	H	0.102
12	H	0.236

	x	y	z	Total
	2.983	-0.446	0.000	3.016
CHELPG
AIM
ESP

	x	y	z
x	10.879	0.598	0.000
y	0.598	7.006	0.000
z	0.000	0.000	4.896

<r²>	197.705
(<r²>)^1/2	14.061

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

using model chemistry: HF/cc-pVTZ

States and conformations

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