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	hartrees
Energy at 0K	-194.022835
Energy at 298.15K	-194.030689
HF Energy	-194.022835
Nuclear repulsion energy	156.208721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3035	16.86
2	A	3285	2972	2.54
3	A	3271	2959	4.39
4	A	3160	2858	23.93
5	A	1842	1666	1.02
6	A	1600	1448	5.43
7	A	1567	1418	0.00
8	A	1425	1289	0.10
9	A	1365	1235	0.01
10	A	1178	1066	8.24
11	A	1123	1016	5.02
12	A	1071	968	59.83
13	A	980	886	3.31
14	A	731	661	11.55
15	A	401	363	0.60
16	A	321	290	0.13
17	A	97	88	0.01
18	B	3355	3035	21.22
19	B	3284	2971	6.90
20	B	3272	2960	30.73
21	B	3194	2890	16.35
22	B	1831	1656	33.53
23	B	1575	1425	6.68
24	B	1440	1303	4.91
25	B	1417	1282	6.79
26	B	1264	1143	2.97
27	B	1135	1027	11.96
28	B	1069	967	58.45
29	B	1029	931	0.93
30	B	970	877	6.22
31	B	670	606	12.38
32	B	485	439	3.62
33	B	111	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
C2	0.000	1.250	-0.180
C3	0.000	-1.250	-0.180
C4	0.943	2.167	-0.171
C5	-0.943	-2.167	-0.171
H6	-0.874	-0.004	1.302
H7	0.874	0.004	1.302
H8	-0.847	1.374	-0.834
H9	0.847	-1.374	-0.834
H10	0.883	3.038	-0.797
H11	-0.883	-3.038	-0.797
H12	1.808	2.084	0.463
H13	-1.808	-2.084	0.463

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5057	1.5057	2.5054	2.5054	1.0849	1.0849	2.1988	2.1988	3.4827	3.4827	2.7656	2.7656
C2	1.5057		2.5000	1.3158	3.5452	2.1289	2.1247	1.0773	2.8335	2.0873	4.4212	2.0920	3.8464
C3	1.5057	2.5000		3.5452	1.3158	2.1247	2.1289	2.8335	1.0773	4.4212	2.0873	3.8464	2.0920
C4	2.5054	1.3158	3.5452		4.7274	3.1915	2.6186	2.0675	3.6038	1.0737	5.5517	1.0754	5.1031
C5	2.5054	3.5452	1.3158	4.7274		2.6186	3.1915	3.6038	2.0675	5.5517	1.0737	5.1031	1.0754
H6	1.0849	2.1289	2.1247	3.1915	2.6186		1.7481	2.5418	3.0663	4.0919	3.6894	3.5005	2.4296
H7	1.0849	2.1247	2.1289	2.6186	3.1915	1.7481		3.0663	2.5418	3.6894	4.0919	2.4296	3.5005
H8	2.1988	1.0773	2.8335	2.0675	3.6038	2.5418	3.0663		3.2276	2.4010	4.4119	3.0388	3.8155
H9	2.1988	2.8335	1.0773	3.6038	2.0675	3.0663	2.5418	3.2276		4.4119	2.4010	3.8155	3.0388
H10	3.4827	2.0873	4.4212	1.0737	5.5517	4.0919	3.6894	2.4010	4.4119		6.3274	1.8309	5.9210
H11	3.4827	4.4212	2.0873	5.5517	1.0737	3.6894	4.0919	4.4119	2.4010	6.3274		5.9210	1.8309
H12	2.7656	2.0920	3.8464	1.0754	5.1031	3.5005	2.4296	3.0388	3.8155	1.8309	5.9210		5.5173
H13	2.7656	3.8464	2.0920	5.1031	1.0754	2.4296	3.5005	3.8155	3.0388	5.9210	1.8309	5.5173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.100	C1	C2	H8	115.703
C1	C3	C5	125.100	C1	C3	H9	115.703
C2	C1	C3	112.232	C2	C1	H6	109.455
C2	C1	H7	109.116	C2	C4	H10	121.411
C2	C4	H12	121.744	C3	C1	H6	109.116
C3	C1	H7	109.455	C3	C5	H11	121.411
C3	C5	H13	121.744	C4	C2	H8	119.196
C5	C3	H9	119.196	H6	C1	H7	107.344
H10	C4	H12	116.844	H11	C5	H13	116.844

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: HF/daug-cc-pVTZ

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	-0.023
2	C	0.160
3	C	0.160
4	C	-2.112
5	C	-2.112
6	H	0.292
7	H	0.292
8	H	0.568
9	H	0.568
10	H	0.398
11	H	0.398
12	H	0.704
13	H	0.704

	x	y	z
x	9.299	2.669	0.000
y	2.669	11.528	0.000
z	0.000	0.000	7.406

<r²>	157.784
(<r²>)^1/2	12.561

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)