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	hartrees
Energy at 0K	-306.562826
Energy at 298.15K	-306.569524
HF Energy	-306.562826
Nuclear repulsion energy	220.018736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3617	47.46
2	A'	3182	3074	9.53
3	A'	3164	3058	3.94
4	A'	3108	3003	18.22
5	A'	3023	2921	18.09
6	A'	1808	1747	415.52
7	A'	1713	1655	24.41
8	A'	1502	1452	18.17
9	A'	1426	1378	7.65
10	A'	1385	1338	56.60
11	A'	1343	1298	4.85
12	A'	1312	1268	5.24
13	A'	1213	1172	252.49
14	A'	1120	1082	40.66
15	A'	975	942	18.35
16	A'	880	851	21.90
17	A'	633	612	56.17
18	A'	502	485	3.20
19	A'	386	373	3.32
20	A'	194	187	0.99
21	A"	3064	2961	18.52
22	A"	1495	1444	10.32
23	A"	1081	1045	1.52
24	A"	1015	981	39.82
25	A"	872	843	14.77
26	A"	709	685	52.60
27	A"	597	577	85.22
28	A"	210	203	0.15
29	A"	192	185	0.77
30	A"	108	104	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.100	-0.375	0.000
C2	0.000	0.606	0.000
C3	1.298	0.289	0.000
C4	2.420	1.275	0.000
O5	-0.682	-1.669	0.000
O6	-2.273	-0.082	0.000
H7	-0.335	1.638	0.000
H8	1.571	-0.763	0.000
H9	2.064	2.307	0.000
H10	3.062	1.133	0.877
H11	3.062	1.133	-0.877
H12	-1.483	-2.214	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4738	2.4880	3.8879	1.3596	1.2088	2.1536	2.6997	4.1477	4.5126	4.5126	1.8787
C2	1.4738		1.3357	2.5110	2.3745	2.3749	1.0855	2.0841	2.6746	3.2281	3.2281	3.1860
C3	2.4880	1.3357		1.4944	2.7842	3.5899	2.1181	1.0873	2.1589	2.1431	2.1431	3.7409
C4	3.8879	2.5110	1.4944		4.2769	4.8855	2.7789	2.2084	1.0918	1.0957	1.0957	5.2352
O5	1.3596	2.3745	2.7842	4.2769		2.2468	3.3250	2.4287	4.8320	4.7575	4.7575	0.9685
O6	1.2088	2.3749	3.5899	4.8855	2.2468		2.5913	3.9043	4.9513	5.5412	5.5412	2.2741
H7	2.1536	1.0855	2.1181	2.7789	3.3250	2.5913		3.0663	2.4903	3.5445	3.5445	4.0197
H8	2.6997	2.0841	1.0873	2.2084	2.4287	3.9043	3.0663		3.1099	2.5661	2.5661	3.3809
H9	4.1477	2.6746	2.1589	1.0918	4.8320	4.9513	2.4903	3.1099		1.7733	1.7733	5.7462
H10	4.5126	3.2281	2.1431	1.0957	4.7575	5.5412	3.5445	2.5661	1.7733		1.7530	5.7115
H11	4.5126	3.2281	2.1431	1.0957	4.7575	5.5412	3.5445	2.5661	1.7733	1.7530		5.7115
H12	1.8787	3.1860	3.7409	5.2352	0.9685	2.2741	4.0197	3.3809	5.7462	5.7115	5.7115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.569	C1	C2	H7	113.724
C1	O5	H12	106.389	C2	C1	O5	113.805
C2	C1	O6	124.274	C2	C3	C4	124.965
C2	C3	H8	118.305	C3	C2	H7	121.706
C3	C4	H9	112.255	C3	C4	H10	110.730
C3	C4	H11	110.730	C4	C3	H8	116.729
O5	C1	O6	121.921	H9	C4	H10	108.325
H9	C4	H11	108.325	H10	C4	H11	106.250

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

using model chemistry: B3LYP/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	0.432
2	C	-0.316
3	C	-0.103
4	C	-0.649
5	O	-0.524
6	O	-0.344
7	H	0.213
8	H	0.221
9	H	0.222
10	H	0.227
11	H	0.227
12	H	0.392

	x	y	z	Total
	2.543	-0.384	0.000	2.572
CHELPG
AIM
ESP

	x	y	z
x	11.276	0.929	0.000
y	0.929	7.395	0.000
z	0.000	0.000	4.308

<r²>	200.490
(<r²>)^1/2	14.159

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

using model chemistry: B3LYP/6-311G*

States and conformations

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