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	hartrees
Energy at 0K	-194.118927
Energy at 298.15K	-194.126248
Nuclear repulsion energy	156.967629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3093	3.87
2	A	3092	3029	23.33
3	A	3081	3018	2.71
4	A	3080	3017	7.91
5	A	3079	3016	21.79
6	A	2992	2931	16.28
7	A	2990	2929	14.94
8	A	2956	2896	30.19
9	A	2076	2034	27.85
10	A	1482	1452	12.95
11	A	1472	1443	0.50
12	A	1472	1442	13.81
13	A	1454	1424	9.51
14	A	1398	1370	14.67
15	A	1359	1331	3.39
16	A	1327	1300	4.18
17	A	1255	1229	0.06
18	A	1165	1141	4.44
19	A	1094	1072	1.06
20	A	1089	1067	2.58
21	A	1016	996	1.21
22	A	1006	985	3.06
23	A	894	875	16.12
24	A	886	868	73.74
25	A	882	864	7.70
26	A	793	777	8.37
27	A	641	628	1.52
28	A	532	521	5.92
29	A	364	356	4.31
30	A	344	337	7.22
31	A	246	241	0.33
32	A	153	150	0.31
33	A	104	102	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.386	0.481	0.000
C2	1.445	-1.032	-0.000
C3	-0.010	1.025	-0.000
C4	-1.098	0.290	-0.001
C5	-2.183	-0.443	0.000
H6	1.927	0.886	-0.881
H7	1.926	0.886	0.881
H8	0.931	-1.443	0.887
H9	2.485	-1.398	-0.000
H10	0.931	-1.443	-0.888
H11	-0.110	2.122	0.000
H12	-2.665	-0.768	0.931
H13	-2.667	-0.769	-0.929

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5142	1.4990	2.4910	3.6867	1.1101	1.1101	2.1673	2.1768	2.1672	2.2206	4.3399	4.3417
C2	1.5142		2.5200	2.8654	3.6749	2.1651	2.1651	1.1046	1.1027	1.1046	3.5161	4.2216	4.2230
C3	1.4990	2.5200		1.3125	2.6222	2.1325	2.1324	2.7872	3.4786	2.7872	1.1006	3.3358	3.3372
C4	2.4910	2.8654	1.3125		1.3097	3.2056	3.2058	2.8123	3.9602	2.8119	2.0805	2.1079	2.1081
C5	3.6867	3.6749	2.6222	1.3097		4.4082	4.4076	3.3886	4.7642	3.3892	3.2973	1.0970	1.0970
H6	1.1101	2.1651	2.1325	3.2056	4.4082		1.7621	3.0893	2.5112	2.5331	2.5401	5.2056	4.8827
H7	1.1101	2.1651	2.1324	3.2058	4.4076	1.7621		2.5330	2.5113	3.0893	2.5399	4.8799	5.2067
H8	2.1673	1.1046	2.7872	2.8123	3.3886	3.0893	2.5330		1.7896	1.7748	3.8183	3.6588	4.0861
H9	2.1768	1.1027	3.4786	3.9602	4.7642	2.5112	2.5113	1.7896		1.7896	4.3731	5.2706	5.2722
H10	2.1672	1.1046	2.7872	2.8119	3.3892	2.5331	3.0893	1.7748	1.7896		3.8184	4.0858	3.6609
H11	2.2206	3.5161	1.1006	2.0805	3.2973	2.5401	2.5399	3.8183	4.3731	3.8184		3.9672	3.9687
H12	4.3399	4.2216	3.3358	2.1079	1.0970	5.2056	4.8799	3.6588	5.2706	4.0858	3.9672		1.8596
H13	4.3417	4.2230	3.3372	2.1081	1.0970	4.8827	5.2067	4.0861	5.2722	3.6609	3.9687	1.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.735	C1	C2	H9	111.612
C1	C2	H10	110.734	C1	C3	C4	124.626
C1	C3	H11	116.514	C2	C1	C3	113.510
C2	C1	H6	110.234	C2	C1	H7	110.234
C3	C1	H6	108.724	C3	C1	H7	108.718
C3	C4	C5	179.901	C4	C3	H11	118.859
C4	C5	H12	122.041	C4	C5	H13	122.057
H6	C1	H7	105.060	H8	C2	H9	108.344
H8	C2	H10	106.908	H9	C2	H10	108.345
H12	C5	H13	115.902

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: LSDA/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	-0.337
2	C	-0.505
3	C	-0.276
4	C	0.247
5	C	-0.515
6	H	0.176
7	H	0.176
8	H	0.174
9	H	0.161
10	H	0.174
11	H	0.173
12	H	0.176
13	H	0.176

	x	y	z	Total
	0.420	0.066	0.001	0.425
CHELPG
AIM
ESP

	x	y	z
x	11.038	2.430	0.000
y	2.430	7.225	0.000
z	0.000	0.000	5.469

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)