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	hartrees
Energy at 0K	-195.082706
Energy at 298.15K	-195.090244
HF Energy	-195.082706
Nuclear repulsion energy	155.258213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3113	13.03
2	A	3177	3033	3.93
3	A	3165	3022	4.60
4	A	3042	2904	19.47
5	A	1734	1655	1.14
6	A	1474	1408	8.46
7	A	1446	1380	0.21
8	A	1319	1259	0.36
9	A	1264	1206	0.02
10	A	1091	1041	3.26
11	A	1030	983	13.53
12	A	950	907	51.35
13	A	920	878	5.75
14	A	685	654	13.65
15	A	374	357	0.49
16	A	300	287	0.11
17	A	90	86	0.04
18	B	3260	3112	16.14
19	B	3176	3032	8.78
20	B	3165	3022	22.52
21	B	3092	2952	11.54
22	B	1720	1642	33.14
23	B	1453	1387	4.56
24	B	1330	1270	0.32
25	B	1300	1241	3.49
26	B	1176	1123	4.23
27	B	1033	987	19.74
28	B	982	937	3.52
29	B	949	906	50.66
30	B	896	855	11.13
31	B	617	589	14.68
32	B	454	434	3.05
33	B	104	99	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
C2	0.000	1.247	-0.180
C3	0.000	-1.247	-0.180
C4	0.959	2.173	-0.172
C5	-0.959	-2.173	-0.172
H6	-0.884	-0.009	1.311
H7	0.884	0.009	1.311
H8	-0.855	1.368	-0.846
H9	0.855	-1.368	-0.846
H10	0.906	3.053	-0.806
H11	-0.906	-3.053	-0.806
H12	1.830	2.083	0.475
H13	-1.830	-2.083	0.475

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5030	1.5030	2.5163	2.5163	1.0984	1.0984	2.2067	2.2067	3.5053	3.5053	2.7782	2.7782
C2	1.5030		2.4932	1.3334	3.5514	2.1405	2.1305	1.0904	2.8306	2.1154	4.4381	2.1155	3.8548
C3	1.5030	2.4932		3.5514	1.3334	2.1305	2.1405	2.8306	1.0904	4.4381	2.1154	3.8548	2.1155
C4	2.5163	1.3334	3.5514		4.7503	3.2179	2.6248	2.0960	3.6064	1.0859	5.5847	1.0881	5.1287
C5	2.5163	3.5514	1.3334	4.7503		2.6248	3.2179	3.6064	2.0960	5.5847	1.0859	5.1287	1.0881
H6	1.0984	2.1405	2.1305	3.2179	2.6248		1.7676	2.5595	3.0866	4.1302	3.7082	3.5263	2.4281
H7	1.0984	2.1305	2.1405	2.6248	3.2179	1.7676		3.0866	2.5595	3.7082	4.1302	2.4281	3.5263
H8	2.2067	1.0904	2.8306	2.0960	3.6064	2.5595	3.0866		3.2272	2.4373	4.4216	3.0760	3.8214
H9	2.2067	2.8306	1.0904	3.6064	2.0960	3.0866	2.5595	3.2272		4.4216	2.4373	3.8214	3.0760
H10	3.5053	2.1154	4.4381	1.0859	5.5847	4.1302	3.7082	2.4373	4.4216		6.3688	1.8533	5.9578
H11	3.5053	4.4381	2.1154	5.5847	1.0859	3.7082	4.1302	4.4216	2.4373	6.3688		5.9578	1.8533
H12	2.7782	2.1155	3.8548	1.0881	5.1287	3.5263	2.4281	3.0760	3.8214	1.8533	5.9578		5.5441
H13	2.7782	3.8548	2.1155	5.1287	1.0881	2.4281	3.5263	3.8214	3.0760	5.9578	1.8533	5.5441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.930	C1	C2	H8	115.699
C1	C3	C5	124.930	C1	C3	H9	115.699
C2	C1	C3	112.076	C2	C1	H6	109.764
C2	C1	H7	108.978	C2	C4	H10	121.600
C2	C4	H12	121.437	C3	C1	H6	108.978
C3	C1	H7	109.764	C3	C5	H11	121.600
C3	C5	H13	121.437	C4	C2	H8	119.366
C5	C3	H9	119.366	H6	C1	H7	107.157
H10	C4	H12	116.963	H11	C5	H13	116.963

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.425
2	C	0.049
3	C	0.049
4	C	-0.463
5	C	-0.463
6	H	0.169
7	H	0.169
8	H	0.156
9	H	0.156
10	H	0.155
11	H	0.155
12	H	0.146
13	H	0.146

	x	y	z
x	9.171	2.876	0.000
y	2.876	11.531	0.000
z	0.000	0.000	7.079

<r²>	158.799
(<r²>)^1/2	12.602

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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