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	hartrees
Energy at 0K	-304.827088
Energy at 298.15K	-304.834097
HF Energy	-304.827088
Nuclear repulsion energy	222.436203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4120	3735	136.30
2	A'	3344	3031	4.98
3	A'	3326	3015	3.77
4	A'	3246	2942	19.47
5	A'	3162	2866	22.14
6	A'	1977	1792	662.31
7	A'	1849	1676	20.98
8	A'	1601	1451	14.51
9	A'	1539	1395	8.95
10	A'	1500	1359	125.18
11	A'	1441	1306	5.81
12	A'	1411	1279	7.79
13	A'	1322	1199	237.85
14	A'	1196	1084	28.13
15	A'	1036	939	4.59
16	A'	950	861	20.00
17	A'	691	627	62.47
18	A'	540	489	4.52
19	A'	410	371	3.73
20	A'	208	189	1.67
21	A"	3208	2908	20.48
22	A"	1597	1447	7.54
23	A"	1191	1079	5.13
24	A"	1103	1000	44.33
25	A"	968	878	25.42
26	A"	776	704	34.52
27	A"	599	543	99.23
28	A"	226	204	0.18
29	A"	210	191	0.55
30	A"	110	99	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.079	-0.390	0.000
C2	0.000	0.607	0.000
C3	1.281	0.301	0.000
C4	2.387	1.302	0.000
O5	-0.685	-1.663	0.000
O6	-2.232	-0.120	0.000
H7	-0.337	1.625	0.000
H8	1.561	-0.735	0.000
H9	2.013	2.316	0.000
H10	3.017	1.165	0.872
H11	3.017	1.165	-0.872
H12	-1.464	-2.199	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4694	2.4590	3.8573	1.3327	1.1835	2.1469	2.6629	4.1091	4.4679	4.4679	1.8490
C2	1.4694		1.3167	2.4861	2.3713	2.3469	1.0717	2.0588	2.6406	3.1900	3.1900	3.1644
C3	2.4590	1.3167		1.4923	2.7788	3.5373	2.0901	1.0734	2.1444	2.1269	2.1269	3.7117
C4	3.8573	2.4861	1.4923		4.2699	4.8324	2.7427	2.1987	1.0809	1.0845	1.0845	5.2040
O5	1.3327	2.3713	2.7788	4.2699		2.1847	3.3059	2.4304	4.8078	4.7403	4.7403	0.9446
O6	1.1835	2.3469	3.5373	4.8324	2.1847		2.5752	3.8422	4.8936	5.4738	5.4738	2.2163
H7	2.1469	1.0717	2.0901	2.7427	3.3059	2.5752		3.0283	2.4493	3.4959	3.4959	3.9856
H8	2.6629	2.0588	1.0734	2.1987	2.4304	3.8422	3.0283		3.0850	2.5483	2.5483	3.3598
H9	4.1091	2.6406	2.1444	1.0809	4.8078	4.8936	2.4493	3.0850		1.7591	1.7591	5.6981
H10	4.4679	3.1900	2.1269	1.0845	4.7403	5.4738	3.4959	2.5483	1.7591		1.7435	5.6705
H11	4.4679	3.1900	2.1269	1.0845	4.7403	5.4738	3.4959	2.5483	1.7591	1.7435		5.6705
H12	1.8490	3.1644	3.7117	5.2040	0.9446	2.2163	3.9856	3.3598	5.6981	5.6705	5.6705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.824	C1	C2	H7	114.405
C1	O5	H12	107.340	C2	C1	O5	115.528
C2	C1	O6	124.073	C2	C3	C4	124.394
C2	C3	H8	118.592	C3	C2	H7	121.770
C3	C4	H9	111.897	C3	C4	H10	110.253
C3	C4	H11	110.253	C4	C3	H8	117.014
O5	C1	O6	120.400	H9	C4	H10	108.649
H9	C4	H11	108.649	H10	C4	H11	106.993

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

using model chemistry: HF/Def2TZVPP

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	0.555
2	C	-0.238
3	C	0.032
4	C	-0.137
5	O	-0.374
6	O	-0.459
7	H	0.089
8	H	0.091
9	H	0.069
10	H	0.070
11	H	0.070
12	H	0.230

	x	y	z	Total
	3.032	-0.446	0.000	3.065
CHELPG
AIM
ESP

	x	y	z
x	11.054	0.573	0.000
y	0.573	7.112	0.000
z	0.000	0.000	5.253

<r²>	197.758
(<r²>)^1/2	14.063

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

using model chemistry: HF/Def2TZVPP

States and conformations

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