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	hartrees
Energy at 0K	-306.494697
Energy at 298.15K	-306.501360
HF Energy	-306.494697
Nuclear repulsion energy	219.606519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3620	63.57
2	A'	3202	3076	6.02
3	A'	3180	3055	4.57
4	A'	3130	3007	13.28
5	A'	3033	2915	15.39
6	A'	1823	1752	371.68
7	A'	1723	1655	25.12
8	A'	1497	1438	14.28
9	A'	1423	1367	6.37
10	A'	1393	1339	93.10
11	A'	1338	1286	3.20
12	A'	1304	1253	5.65
13	A'	1205	1158	215.05
14	A'	1121	1077	34.18
15	A'	977	939	15.69
16	A'	885	850	19.49
17	A'	626	602	54.35
18	A'	500	480	3.43
19	A'	384	369	3.43
20	A'	192	185	1.01
21	A"	3085	2964	14.81
22	A"	1490	1432	7.43
23	A"	1078	1036	1.19
24	A"	1016	976	27.25
25	A"	861	828	12.27
26	A"	700	673	51.35
27	A"	584	561	75.37
28	A"	212	204	0.11
29	A"	193	185	0.44
30	A"	105	100	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.100	-0.377	0.000
C2	0.000	0.606	0.000
C3	1.301	0.289	0.000
C4	2.422	1.279	0.000
O5	-0.681	-1.672	0.000
O6	-2.279	-0.082	0.000
H7	-0.335	1.639	0.000
H8	1.576	-0.764	0.000
H9	2.059	2.310	0.000
H10	3.064	1.137	0.878
H11	3.064	1.137	-0.878
H12	-1.493	-2.205	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4750	2.4914	3.8919	1.3609	1.2157	2.1562	2.7039	4.1468	4.5168	4.5168	1.8698
C2	1.4750		1.3394	2.5141	2.3778	2.3807	1.0861	2.0888	2.6724	3.2316	3.2316	3.1830
C3	2.4914	1.3394		1.4959	2.7881	3.5994	2.1218	1.0883	2.1586	2.1447	2.1447	3.7451
C4	3.8919	2.5141	1.4959		4.2825	4.8946	2.7812	2.2115	1.0931	1.0971	1.0971	5.2410
O5	1.3609	2.3778	2.7881	4.2825		2.2540	3.3292	2.4331	4.8335	4.7633	4.7633	0.9712
O6	1.2157	2.3807	3.5994	4.8946	2.2540		2.5965	3.9153	4.9538	5.5506	5.5506	2.2636
H7	2.1562	1.0861	2.1218	2.7812	3.3292	2.5965		3.0711	2.4864	3.5470	3.5470	4.0148
H8	2.7039	2.0888	1.0883	2.2115	2.4331	3.9153	3.0711		3.1119	2.5691	2.5691	3.3906
H9	4.1468	2.6724	2.1586	1.0931	4.8335	4.9538	2.4864	3.1119		1.7771	1.7771	5.7446
H10	4.5168	3.2316	2.1447	1.0971	4.7633	5.5506	3.5470	2.5691	1.7771		1.7567	5.7192
H11	4.5168	3.2316	2.1447	1.0971	4.7633	5.5506	3.5470	2.5691	1.7771	1.7567		5.7192
H12	1.8698	3.1830	3.7451	5.2410	0.9712	2.2636	4.0148	3.3906	5.7446	5.7192	5.7192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.487	C1	C2	H7	113.819
C1	O5	H12	105.373	C2	C1	O5	113.889
C2	C1	O6	124.170	C2	C3	C4	124.835
C2	C3	H8	118.357	C3	C2	H7	121.695
C3	C4	H9	112.030	C3	C4	H10	110.660
C3	C4	H11	110.660	C4	C3	H8	116.808
O5	C1	O6	121.941	H9	C4	H10	108.460
H9	C4	H11	108.460	H10	C4	H11	106.371

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

using model chemistry: B3LYP/6-31G**

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	0.565
2	C	-0.116
3	C	-0.034
4	C	-0.361
5	O	-0.504
6	O	-0.480
7	H	0.105
8	H	0.122
9	H	0.121
10	H	0.130
11	H	0.130
12	H	0.321

	x	y	z	Total
	2.616	-0.372	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	10.955	0.907	0.000
y	0.907	7.101	0.000
z	0.000	0.000	3.875

<r²>	200.624
(<r²>)^1/2	14.164

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

using model chemistry: B3LYP/6-31G**

States and conformations

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