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	hartrees
Energy at 0K	-58.080564
Energy at 298.15K	-58.087180
HF Energy	-58.080564
Nuclear repulsion energy	117.230819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3545	38.09
2	A'	3174	3093	9.75
3	A'	3147	3067	5.67
4	A'	3092	3013	23.84
5	A'	2982	2906	23.60
6	A'	1699	1656	291.73
7	A'	1636	1594	150.69
8	A'	1506	1468	16.30
9	A'	1436	1399	10.03
10	A'	1352	1317	61.16
11	A'	1328	1294	24.95
12	A'	1307	1273	2.45
13	A'	1160	1130	121.60
14	A'	1103	1075	118.09
15	A'	963	939	36.08
16	A'	848	826	35.96
17	A'	592	577	48.94
18	A'	487	474	6.10
19	A'	377	368	5.31
20	A'	188	184	0.73
21	A"	3047	2969	25.56
22	A"	1500	1462	12.86
23	A"	1092	1064	1.78
24	A"	1013	987	49.60
25	A"	862	840	6.46
26	A"	666	649	41.33
27	A"	564	549	138.26
28	A"	203	197	0.19
29	A"	189	184	0.54
30	A"	114	111	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.107	-0.360	0.000
C2	0.000	0.625	0.000
C3	1.316	0.284	0.000
C4	2.456	1.280	0.000
O5	-0.680	-1.699	0.000
O6	-2.328	-0.071	0.000
H7	-0.330	1.662	0.000
H8	1.578	-0.775	0.000
H9	2.097	2.315	0.000
H10	3.097	1.132	0.882
H11	3.097	1.132	-0.882
H12	-1.464	-2.292	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4820	2.5076	3.9222	1.4055	1.2543	2.1656	2.7169	4.1738	4.5474	4.5474	1.9647
C2	1.4820		1.3597	2.5416	2.4213	2.4296	1.0876	2.1094	2.6929	3.2596	3.2596	3.2638
C3	2.5076	1.3597		1.5132	2.8136	3.6613	2.1464	1.0909	2.1756	2.1605	2.1605	3.7901
C4	3.9222	2.5416	1.5132		4.3247	4.9706	2.8120	2.2343	1.0958	1.1002	1.1002	5.3028
O5	1.4055	2.4213	2.8136	4.3247		2.3164	3.3784	2.4393	4.8805	4.8017	4.8017	0.9831
O6	1.2543	2.4296	3.6613	4.9706	2.3164		2.6442	3.9684	5.0268	5.6260	5.6260	2.3832
H7	2.1656	1.0876	2.1464	2.8120	3.3784	2.6442		3.0944	2.5133	3.5779	3.5779	4.1128
H8	2.7169	2.1094	1.0909	2.2343	2.4393	3.9684	3.0944		3.1331	2.5929	2.5929	3.3989
H9	4.1738	2.6929	2.1756	1.0958	4.8805	5.0268	2.5133	3.1331		1.7821	1.7821	5.8225
H10	4.5474	3.2596	2.1605	1.1002	4.8017	5.6260	3.5779	2.5929	1.7821		1.7641	5.7709
H11	4.5474	3.2596	2.1605	1.1002	4.8017	5.6260	3.5779	2.5929	1.7821	1.7641		5.7709
H12	1.9647	3.2638	3.7901	5.3028	0.9831	2.3832	4.1128	3.3989	5.8225	5.7709	5.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.819	C1	C2	H7	113.990
C1	O5	H12	109.407	C2	C1	O5	113.951
C2	C1	O6	125.025	C2	C3	C4	124.341
C2	C3	H8	118.394	C3	C2	H7	122.191
C3	C4	H9	112.007	C3	C4	H10	110.534
C3	C4	H11	110.534	C4	C3	H8	117.265
O5	C1	O6	121.023	H9	C4	H10	108.496
H9	C4	H11	108.496	H10	C4	H11	106.592

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

using model chemistry: B3LYP/CEP-121G

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	-0.052
2	C	-0.108
3	C	0.047
4	C	-0.613
5	O	-0.381
6	O	-0.156
7	H	0.183
8	H	0.184
9	H	0.175
10	H	0.172
11	H	0.172
12	H	0.376

	x	y	z	Total
	3.107	-0.229	0.000	3.115
CHELPG
AIM
ESP

	x	y	z
x	12.162	0.832	0.000
y	0.832	7.619	0.000
z	0.000	0.000	4.547

<r²>	166.216
(<r²>)^1/2	12.892

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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