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	hartrees
Energy at 0K	-306.295533
Energy at 298.15K	-306.302051
HF Energy	-306.295533
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3545	43.63
2	A'	3147	3085	11.51
3	A'	3129	3068	6.64
4	A'	3077	3016	16.37
5	A'	2977	2919	21.25
6	A'	1767	1732	334.05
7	A'	1680	1647	25.36
8	A'	1484	1455	15.10
9	A'	1405	1377	3.90
10	A'	1361	1334	64.30
11	A'	1320	1294	3.61
12	A'	1290	1265	6.85
13	A'	1181	1158	212.69
14	A'	1103	1082	43.65
15	A'	959	941	23.80
16	A'	862	845	20.41
17	A'	611	599	48.95
18	A'	489	480	2.91
19	A'	377	370	3.33
20	A'	188	184	0.95
21	A"	3029	2970	18.54
22	A"	1476	1447	7.51
23	A"	1054	1033	0.60
24	A"	992	973	28.36
25	A"	833	817	11.00
26	A"	682	669	55.11
27	A"	582	570	64.99
28	A"	204	200	0.10
29	A"	182	178	0.56
30	A"	94	92	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.103	-0.379	0.000
C2	0.000	0.603	0.000
C3	1.311	0.290	0.000
C4	2.425	1.292	0.000
O5	-0.679	-1.685	0.000
O6	-2.290	-0.082	0.000
H7	-0.335	1.641	0.000
H8	1.598	-0.764	0.000
H9	2.050	2.324	0.000
H10	3.072	1.154	0.882
H11	3.072	1.154	-0.882
H12	-1.504	-2.212	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4766	2.5047	3.9036	1.3730	1.2233	2.1609	2.7279	4.1532	4.5340	4.5340	1.8758
C2	1.4766		1.3473	2.5209	2.3861	2.3896	1.0910	2.1025	2.6770	3.2430	3.2430	3.1907
C3	2.5047	1.3473		1.4983	2.8033	3.6193	2.1290	1.0929	2.1642	2.1509	2.1509	3.7655
C4	3.9036	2.5209	1.4983		4.3003	4.9104	2.7821	2.2163	1.0983	1.1027	1.1027	5.2637
O5	1.3730	2.3861	2.8033	4.3003		2.2728	3.3434	2.4554	4.8496	4.7858	4.7858	0.9787
O6	1.2233	2.3896	3.6193	4.9104	2.2728		2.6049	3.9466	4.9617	5.5720	5.5720	2.2704
H7	2.1609	1.0910	2.1290	2.7821	3.3434	2.6049		3.0854	2.4812	3.5527	3.5527	4.0257
H8	2.7279	2.1025	1.0929	2.2163	2.4554	3.9466	3.0854		3.1214	2.5753	2.5753	3.4223
H9	4.1532	2.6770	2.1642	1.0983	4.8496	4.9617	2.4812	3.1214		1.7864	1.7864	5.7621
H10	4.5340	3.2430	2.1509	1.1027	4.7858	5.5720	3.5527	2.5753	1.7864		1.7650	5.7480
H11	4.5340	3.2430	2.1509	1.1027	4.7858	5.5720	3.5527	2.5753	1.7864	1.7650		5.7480
H12	1.8758	3.1907	3.7655	5.2637	0.9787	2.2704	4.0257	3.4223	5.7621	5.7480	5.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.960	C1	C2	H7	113.779
C1	O5	H12	104.925	C2	C1	O5	113.937
C2	C1	O6	124.194	C2	C3	C4	124.622
C2	C3	H8	118.605	C3	C2	H7	121.261
C3	C4	H9	111.906	C3	C4	H10	110.708
C3	C4	H11	110.708	C4	C3	H8	116.773
O5	C1	O6	121.869	H9	C4	H10	108.462
H9	C4	H11	108.462	H10	C4	H11	106.401

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

using model chemistry: B97D3/6-31G*

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	0.546
2	C	-0.178
3	C	-0.070
4	C	-0.510
5	O	-0.567
6	O	-0.466
7	H	0.154
8	H	0.170
9	H	0.170
10	H	0.175
11	H	0.175
12	H	0.400

	x	y	z	Total
	2.577	-0.321	0.000	2.597
CHELPG
AIM
ESP

	x	y	z
x	11.287	1.088	0.000
y	1.088	7.344	0.000
z	0.000	0.000	3.883

<r²>	202.005
(<r²>)^1/2	14.213

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

using model chemistry: B97D3/6-31G*

States and conformations

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