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	hartrees
Energy at 0K	-195.223214
Energy at 298.15K	-195.230371
Nuclear repulsion energy	155.166255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3079	10.55
2	A	3026	3018	15.57
3	A	3022	3014	42.49
4	A	3020	3012	40.09
5	A	3017	3010	22.10
6	A	2963	2955	26.75
7	A	2938	2930	25.23
8	A	2925	2918	43.56
9	A	1984	1979	25.63
10	A	1486	1482	5.37
11	A	1478	1474	8.36
12	A	1464	1461	0.06
13	A	1448	1444	4.99
14	A	1392	1388	4.65
15	A	1352	1349	15.52
16	A	1302	1298	2.14
17	A	1266	1263	0.06
18	A	1126	1123	0.90
19	A	1080	1077	1.71
20	A	1059	1056	2.85
21	A	1007	1005	0.05
22	A	972	970	0.32
23	A	874	872	14.26
24	A	825	823	49.07
25	A	811	809	7.45
26	A	777	775	2.77
27	A	618	617	2.49
28	A	507	505	4.55
29	A	350	349	3.45
30	A	322	321	6.56
31	A	238	237	0.04
32	A	147	147	0.32
33	A	96	96	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.381	0.517	0.002
C2	-1.554	-1.012	-0.001
C3	0.062	1.010	-0.002
C4	1.142	0.263	0.000
C5	2.227	-0.476	0.000
H6	-1.891	0.950	0.881
H7	-1.896	0.953	-0.873
H8	-1.094	-1.466	-0.890
H9	-2.620	-1.282	0.004
H10	-1.085	-1.470	0.882
H11	0.190	2.101	-0.005
H12	2.704	-0.802	-0.929
H13	2.707	-0.798	0.930

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5383	1.5249	2.5355	3.7420	1.1051	1.1050	2.1927	2.1845	2.1927	2.2311	4.3918	4.3929
C2	1.5383		2.5888	2.9826	3.8192	2.1771	2.1771	1.0996	1.0998	1.0996	3.5683	4.3630	4.3666
C3	1.5249	2.5888		1.3134	2.6263	2.1438	2.1439	2.8738	3.5286	2.8720	1.0981	3.3354	3.3367
C4	2.5355	2.9826	1.3134		1.3129	3.2320	3.2357	2.9638	4.0674	2.9567	2.0699	2.1067	2.1067
C5	3.7420	3.8192	2.6263	1.3129		4.4461	4.4505	3.5783	4.9141	3.5691	3.2851	1.0944	1.0944
H6	1.1051	2.1771	2.1438	3.2320	4.4461		1.7536	3.0998	2.5068	2.5503	2.5374	5.2399	4.9190
H7	1.1050	2.1771	2.1439	3.2357	4.4505	1.7536		2.5488	2.5082	3.0998	2.5342	4.9237	5.2443
H8	2.1927	1.0996	2.8738	2.9638	3.5783	3.0998	2.5488		1.7784	1.7726	3.8931	3.8555	4.2667
H9	2.1845	1.0998	3.5286	4.0674	4.9141	2.5068	2.5082	1.7784		1.7784	4.3982	5.4264	5.4285
H10	2.1927	1.0996	2.8720	2.9567	3.5691	2.5503	3.0998	1.7726	1.7784		3.8940	4.2525	3.8513
H11	2.2311	3.5683	1.0981	2.0699	3.2851	2.5374	2.5342	3.8931	4.3982	3.8940		3.9501	3.9513
H12	4.3918	4.3630	3.3354	2.1067	1.0944	5.2399	4.9237	3.8555	5.4264	4.2525	3.9501		1.8592
H13	4.3929	4.3666	3.3367	2.1067	1.0944	4.9190	5.2443	4.2667	5.4285	3.8513	3.9513	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.365	C1	C2	H9	110.699
C1	C2	H10	111.367	C1	C3	C4	126.424
C1	C3	H11	115.589	C2	C1	C3	115.372
C2	C1	H6	109.816	C2	C1	H7	109.819
C3	C1	H6	108.141	C3	C1	H7	108.149
C3	C4	C5	179.575	C4	C3	H11	117.986
C4	C5	H12	121.850	C4	C5	H13	121.855
H6	C1	H7	105.021	H8	C2	H9	107.913
H8	C2	H10	107.420	H9	C2	H10	107.912
H12	C5	H13	116.295

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

using model chemistry: BLYP/6-311G*

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	-0.381
2	C	-0.600
3	C	-0.266
4	C	0.170
5	C	-0.523
6	H	0.200
7	H	0.200
8	H	0.203
9	H	0.195
10	H	0.203
11	H	0.192
12	H	0.204
13	H	0.204

	x	y	z	Total
	-0.420	0.103	0.000	0.433
CHELPG
AIM
ESP

<r²>	148.447
(<r²>)^1/2	12.184

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

using model chemistry: BLYP/6-311G*

States and conformations

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