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	hartrees
Energy at 0K	-306.429175
Energy at 298.15K	-306.435827
HF Energy	-306.429175
Nuclear repulsion energy	220.867329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3833	72.81
2	A'	3214	3214	4.15
3	A'	3204	3204	1.21
4	A'	3150	3150	11.15
5	A'	3049	3049	10.55
6	A'	1877	1877	473.79
7	A'	1757	1757	23.87
8	A'	1504	1504	17.61
9	A'	1424	1424	21.16
10	A'	1412	1412	83.33
11	A'	1348	1348	4.56
12	A'	1306	1306	6.34
13	A'	1241	1241	250.02
14	A'	1136	1136	21.89
15	A'	988	988	11.52
16	A'	898	898	22.13
17	A'	644	644	61.32
18	A'	507	507	3.68
19	A'	392	392	3.22
20	A'	200	200	1.06
21	A"	3105	3105	9.46
22	A"	1495	1495	11.44
23	A"	1086	1086	3.91
24	A"	1024	1024	43.59
25	A"	883	883	17.84
26	A"	714	714	49.01
27	A"	583	583	100.22
28	A"	206	206	0.59
29	A"	180	180	0.86
30	A"	75	75	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.371	0.000
C2	0.000	0.614	0.000
C3	1.289	0.281	0.000
C4	2.416	1.261	0.000
O5	-0.676	-1.653	0.000
O6	-2.266	-0.084	0.000
H7	-0.330	1.648	0.000
H8	1.548	-0.775	0.000
H9	2.057	2.291	0.000
H10	3.052	1.114	0.877
H11	3.052	1.114	-0.877
H12	-1.467	-2.208	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4766	2.4755	3.8757	1.3500	1.2016	2.1608	2.6783	4.1295	4.4954	4.4954	1.8734
C2	1.4766		1.3310	2.5008	2.3663	2.3714	1.0849	2.0801	2.6540	3.2145	3.2145	3.1812
C3	2.4755	1.3310		1.4937	2.7572	3.5735	2.1184	1.0873	2.1519	2.1383	2.1383	3.7136
C4	3.8757	2.5008	1.4937		4.2491	4.8714	2.7727	2.2130	1.0904	1.0935	1.0935	5.2072
O5	1.3500	2.3663	2.7572	4.2491		2.2338	3.3192	2.3918	4.7989	4.7250	4.7250	0.9663
O6	1.2016	2.3714	3.5735	4.8714	2.2338		2.5979	3.8766	4.9330	5.5215	5.5215	2.2693
H7	2.1608	1.0849	2.1184	2.7727	3.3192	2.5979		3.0654	2.4723	3.5343	3.5343	4.0203
H8	2.6783	2.0801	1.0873	2.2130	2.3918	3.8766	3.0654		3.1076	2.5684	2.5684	3.3390
H9	4.1295	2.6540	2.1519	1.0904	4.7989	4.9330	2.4723	3.1076		1.7732	1.7732	5.7154
H10	4.4954	3.2145	2.1383	1.0935	4.7250	5.5215	3.5343	2.5684	1.7732		1.7543	5.6771
H11	4.4954	3.2145	2.1383	1.0935	4.7250	5.5215	3.5343	2.5684	1.7732	1.7543		5.6771
H12	1.8734	3.1812	3.7136	5.2072	0.9663	2.2693	4.0203	3.3390	5.7154	5.6771	5.6771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.619	C1	C2	H7	114.173
C1	O5	H12	106.786	C2	C1	O5	113.611
C2	C1	O6	124.298	C2	C3	C4	124.489
C2	C3	H8	118.329	C3	C2	H7	122.207
C3	C4	H9	111.817	C3	C4	H10	110.525
C3	C4	H11	110.525	C4	C3	H8	117.182
O5	C1	O6	122.091	H9	C4	H10	108.569
H9	C4	H11	108.569	H10	C4	H11	106.670

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

using model chemistry: M06-2X/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	0.489
2	C	-0.362
3	C	-0.128
4	C	-0.713
5	O	-0.560
6	O	-0.376
7	H	0.246
8	H	0.252
9	H	0.242
10	H	0.248
11	H	0.248
12	H	0.414

	x	y	z	Total
	2.494	-0.438	0.000	2.532
CHELPG
AIM
ESP

	x	y	z
x	10.877	0.740	0.000
y	0.740	7.049	0.000
z	0.000	0.000	4.257

<r²>	198.857
(<r²>)^1/2	14.102

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

using model chemistry: M06-2X/6-311G*

States and conformations

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