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	hartrees
Energy at 0K	-195.256121
Energy at 298.15K	-195.263651
Nuclear repulsion energy	155.431003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3110	14.71
2	A	3187	3032	4.60
3	A	3174	3020	4.94
4	A	3052	2904	21.41
5	A	1752	1667	0.71
6	A	1486	1414	6.94
7	A	1458	1387	0.08
8	A	1328	1263	0.03
9	A	1271	1210	0.06
10	A	1095	1042	1.77
11	A	1041	990	9.55
12	A	952	906	40.09
13	A	923	878	4.82
14	A	687	653	9.00
15	A	374	355	0.47
16	A	297	283	0.13
17	A	87	83	0.01
18	A	3268	3110	18.25
19	A	3186	3031	11.12
20	A	3174	3020	23.76
21	A	3102	2951	14.13
22	A	1739	1655	20.61
23	A	1464	1393	3.96
24	A	1339	1275	0.05
25	A	1307	1244	4.67
26	A	1181	1124	3.90
27	A	1044	993	13.95
28	A	984	936	2.99
29	A	950	904	38.31
30	A	899	856	9.47
31	A	617	587	11.17
32	A	454	432	2.88
33	A	102	97	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.662
C2	0.000	1.247	-0.179
C3	0.000	-1.247	-0.179
C4	0.959	2.168	-0.174
C5	-0.959	-2.168	-0.174
H6	-0.882	-0.009	1.314
H7	0.882	0.009	1.314
H8	-0.856	1.367	-0.841
H9	0.856	-1.367	-0.841
H10	0.908	3.047	-0.808
H11	-0.908	-3.047	-0.808
H12	1.830	2.078	0.468
H13	-1.830	-2.078	0.468

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5036	1.5036	2.5140	2.5140	1.0968	1.0968	2.2045	2.2045	3.5028	3.5028	2.7762	2.7762
C2	1.5036		2.4933	1.3300	3.5469	2.1403	2.1303	1.0887	2.8291	2.1123	4.4334	2.1119	3.8502
C3	1.5036	2.4933		3.5469	1.3300	2.1303	2.1403	2.8291	1.0887	4.4334	2.1123	3.8502	2.1119
C4	2.5140	1.3300	3.5469		4.7415	3.2160	2.6238	2.0925	3.5991	1.0846	5.5753	1.0864	5.1211
C5	2.5140	3.5469	1.3300	4.7415		2.6238	3.2160	3.5991	2.0925	5.5753	1.0846	5.1211	1.0864
H6	1.0968	2.1403	2.1303	3.2160	2.6238		1.7643	2.5563	3.0834	4.1284	3.7060	3.5253	2.4286
H7	1.0968	2.1303	2.1403	2.6238	3.2160	1.7643		3.0834	2.5563	3.7060	4.1284	2.4286	3.5253
H8	2.2045	1.0887	2.8291	2.0925	3.5991	2.5563	3.0834		3.2262	2.4359	4.4146	3.0715	3.8125
H9	2.2045	2.8291	1.0887	3.5991	2.0925	3.0834	2.5563	3.2262		4.4146	2.4359	3.8125	3.0715
H10	3.5028	2.1123	4.4334	1.0846	5.5753	4.1284	3.7060	2.4359	4.4146		6.3587	1.8487	5.9495
H11	3.5028	4.4334	2.1123	5.5753	1.0846	3.7060	4.1284	4.4146	2.4359	6.3587		5.9495	1.8487
H12	2.7762	2.1119	3.8502	1.0864	5.1211	3.5253	2.4286	3.0715	3.8125	1.8487	5.9495		5.5388
H13	2.7762	3.8502	2.1119	5.1211	1.0864	2.4286	3.5253	3.8125	3.0715	5.9495	1.8487	5.5388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.938	C1	C2	H8	115.584
C1	C3	C5	124.938	C1	C3	H9	115.584
C2	C1	C3	112.018	C2	C1	H6	109.798
C2	C1	H7	109.009	C2	C4	H10	121.717
C2	C4	H12	121.528	C3	C1	H6	109.009
C3	C1	H7	109.798	C3	C5	H11	121.717
C3	C5	H13	121.528	C4	C2	H8	119.472
C5	C3	H9	119.472	H6	C1	H7	107.084
H10	C4	H12	116.754	H11	C5	H13	116.754

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

using model chemistry: mPW1PW91/6-31G**

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	-0.326
2	C	-0.057
3	C	-0.057
4	C	-0.300
5	C	-0.300
6	H	0.141
7	H	0.141
8	H	0.128
9	H	0.128
10	H	0.129
11	H	0.129
12	H	0.122
13	H	0.122

	x	y	z
x	7.922	3.098	0.000
y	3.098	10.010	0.000
z	0.000	0.000	5.457

<r²>	157.811
(<r²>)^1/2	12.562

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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