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	hartrees
Energy at 0K	-195.133850
Energy at 298.15K	-195.141419
HF Energy	-195.133850
Nuclear repulsion energy	155.920251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3108	12.40
2	A	3155	3033	3.42
3	A	3144	3021	3.81
4	A	3029	2911	18.08
5	A	1729	1662	1.02
6	A	1467	1410	7.82
7	A	1443	1387	0.22
8	A	1320	1268	0.18
9	A	1262	1213	0.07
10	A	1090	1047	2.68
11	A	1036	996	8.99
12	A	957	920	42.39
13	A	919	883	4.39
14	A	688	662	11.12
15	A	374	359	0.51
16	A	299	288	0.12
17	A	89	86	0.01
18	B	3234	3108	15.53
19	B	3155	3032	8.52
20	B	3144	3021	21.21
21	B	3073	2954	11.49
22	B	1714	1647	29.99
23	B	1448	1392	5.53
24	B	1328	1276	0.27
25	B	1299	1249	2.83
26	B	1175	1129	3.96
27	B	1040	1000	14.51
28	B	979	941	3.36
29	B	955	918	41.67
30	B	895	860	10.09
31	B	620	596	12.53
32	B	453	436	3.21
33	B	104	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
C2	0.000	1.243	-0.178
C3	0.000	-1.243	-0.178
C4	0.956	2.160	-0.174
C5	-0.956	-2.160	-0.174
H6	-0.882	-0.010	1.309
H7	0.882	0.010	1.309
H8	-0.855	1.365	-0.838
H9	0.855	-1.365	-0.838
H10	0.905	3.037	-0.807
H11	-0.905	-3.037	-0.807
H12	1.825	2.067	0.469
H13	-1.825	-2.067	0.469

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4987	1.4987	2.5048	2.5048	1.0949	1.0949	2.1996	2.1996	3.4918	3.4918	2.7644	2.7644
C2	1.4987		2.4858	1.3248	3.5347	2.1347	2.1230	1.0871	2.8230	2.1055	4.4197	2.1046	3.8350
C3	1.4987	2.4858		3.5347	1.3248	2.1230	2.1347	2.8230	1.0871	4.4197	2.1055	3.8350	2.1046
C4	2.5048	1.3248	3.5347		4.7243	3.2068	2.6126	2.0861	3.5889	1.0829	5.5565	1.0849	5.1009
C5	2.5048	3.5347	1.3248	4.7243		2.6126	3.2068	3.5889	2.0861	5.5565	1.0829	5.1009	1.0849
H6	1.0949	2.1347	2.1230	3.2068	2.6126		1.7636	2.5498	3.0760	4.1172	3.6932	3.5141	2.4143
H7	1.0949	2.1230	2.1347	2.6126	3.2068	1.7636		3.0760	2.5498	3.6932	4.1172	2.4143	3.5141
H8	2.1996	1.0871	2.8230	2.0861	3.5889	2.5498	3.0760		3.2215	2.4273	4.4029	3.0632	3.7991
H9	2.1996	2.8230	1.0871	3.5889	2.0861	3.0760	2.5498	3.2215		4.4029	2.4273	3.7991	3.0632
H10	3.4918	2.1055	4.4197	1.0829	5.5565	4.1172	3.6932	2.4273	4.4029		6.3381	1.8479	5.9275
H11	3.4918	4.4197	2.1055	5.5565	1.0829	3.6932	4.1172	4.4029	2.4273	6.3381		5.9275	1.8479
H12	2.7644	2.1046	3.8350	1.0849	5.1009	3.5141	2.4143	3.0632	3.7991	1.8479	5.9275		5.5156
H13	2.7644	3.8350	2.1046	5.1009	1.0849	2.4143	3.5141	3.7991	3.0632	5.9275	1.8479	5.5156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.920	C1	C2	H8	115.647
C1	C3	C5	124.920	C1	C3	H9	115.647
C2	C1	C3	112.061	C2	C1	H6	109.804
C2	C1	H7	108.886	C2	C4	H10	121.652
C2	C4	H12	121.391	C3	C1	H6	108.886
C3	C1	H7	109.804	C3	C5	H11	121.652
C3	C5	H13	121.391	C4	C2	H8	119.427
C5	C3	H9	119.427	H6	C1	H7	107.285
H10	C4	H12	116.957	H11	C5	H13	116.957

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

using model chemistry: HSEh1PBE/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	-0.127
2	C	-0.098
3	C	-0.098
4	C	-0.281
5	C	-0.281
6	H	0.095
7	H	0.095
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.109
13	H	0.109

	x	y	z
x	8.884	2.909	0.000
y	2.909	11.285	0.000
z	0.000	0.000	6.755

<r²>	157.336
(<r²>)^1/2	12.543

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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