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	hartrees
Energy at 0K	-306.134168
Energy at 298.15K	-306.140868
HF Energy	-306.134168
Nuclear repulsion energy	220.378554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3585	74.47
2	A'	3233	3081	4.23
3	A'	3209	3058	4.36
4	A'	3165	3016	10.58
5	A'	3063	2919	12.92
6	A'	1865	1777	394.64
7	A'	1750	1668	28.67
8	A'	1510	1439	17.00
9	A'	1435	1367	20.34
10	A'	1423	1356	96.98
11	A'	1345	1281	2.95
12	A'	1308	1247	6.10
13	A'	1230	1173	216.53
14	A'	1142	1088	22.99
15	A'	993	946	12.95
16	A'	901	859	20.35
17	A'	631	602	57.62
18	A'	504	480	3.92
19	A'	386	368	3.28
20	A'	192	183	1.05
21	A"	3123	2977	10.64
22	A"	1502	1432	9.84
23	A"	1084	1033	1.05
24	A"	1021	973	34.68
25	A"	869	828	15.13
26	A"	709	676	57.07
27	A"	597	569	75.17
28	A"	212	202	0.17
29	A"	193	184	0.61
30	A"	103	98	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.372	0.000
C2	0.000	0.607	0.000
C3	1.297	0.282	0.000
C4	2.419	1.262	0.000
O5	-0.681	-1.658	0.000
O6	-2.273	-0.077	0.000
H7	-0.330	1.643	0.000
H8	1.565	-0.774	0.000
H9	2.060	2.295	0.000
H10	3.060	1.116	0.879
H11	3.060	1.116	-0.879
H12	-1.494	-2.189	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4708	2.4822	3.8774	1.3520	1.2117	2.1558	2.6928	4.1330	4.5025	4.5025	1.8603
C2	1.4708		1.3373	2.5058	2.3653	2.3735	1.0867	2.0874	2.6630	3.2241	3.2241	3.1707
C3	2.4822	1.3373		1.4896	2.7703	3.5878	2.1212	1.0892	2.1530	2.1393	2.1393	3.7279
C4	3.8774	2.5058	1.4896		4.2583	4.8788	2.7751	2.2077	1.0938	1.0975	1.0975	5.2175
O5	1.3520	2.3653	2.7703	4.2583		2.2439	3.3192	2.4135	4.8102	4.7395	4.7395	0.9715
O6	1.2117	2.3735	3.5878	4.8788	2.2439		2.5943	3.9007	4.9393	5.5348	5.5348	2.2517
H7	2.1558	1.0867	2.1212	2.7751	3.3192	2.5943		3.0711	2.4773	3.5414	3.5414	4.0049
H8	2.6928	2.0874	1.0892	2.2077	2.4135	3.9007	3.0711		3.1087	2.5653	2.5653	3.3707
H9	4.1330	2.6630	2.1530	1.0938	4.8102	4.9393	2.4773	3.1087		1.7782	1.7782	5.7220
H10	4.5025	3.2241	2.1393	1.0975	4.7395	5.5348	3.5414	2.5653	1.7782		1.7577	5.6956
H11	4.5025	3.2241	2.1393	1.0975	4.7395	5.5348	3.5414	2.5653	1.7782	1.7577		5.6956
H12	1.8603	3.1707	3.7279	5.2175	0.9715	2.2517	4.0049	3.3707	5.7220	5.6956	5.6956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.178	C1	C2	H7	114.053
C1	O5	H12	105.205	C2	C1	O5	113.779
C2	C1	O6	124.165	C2	C3	C4	124.767
C2	C3	H8	118.329	C3	C2	H7	121.769
C3	C4	H9	111.984	C3	C4	H10	110.652
C3	C4	H11	110.652	C4	C3	H8	116.904
O5	C1	O6	122.056	H9	C4	H10	108.474
H9	C4	H11	108.474	H10	C4	H11	106.408

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

using model chemistry: PBE1PBE/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	0.584
2	C	-0.227
3	C	-0.098
4	C	-0.579
5	O	-0.601
6	O	-0.485
7	H	0.188
8	H	0.202
9	H	0.193
10	H	0.199
11	H	0.199
12	H	0.426

	x	y	z	Total
	2.612	-0.418	0.000	2.645
CHELPG
AIM
ESP

	x	y	z
x	10.797	0.826	0.000
y	0.826	6.927	0.000
z	0.000	0.000	3.828

<r²>	199.135
(<r²>)^1/2	14.112

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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