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	hartrees
Energy at 0K	-195.185613
Energy at 298.15K	-195.192782
Nuclear repulsion energy	155.016950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3090	8.36
2	A	3050	3027	11.89
3	A	3045	3021	34.07
4	A	3044	3020	31.72
5	A	3038	3015	17.76
6	A	2976	2953	22.80
7	A	2954	2931	24.96
8	A	2934	2912	42.09
9	A	2001	1986	20.88
10	A	1481	1470	3.32
11	A	1472	1461	4.72
12	A	1464	1453	1.08
13	A	1450	1439	1.68
14	A	1391	1380	2.21
15	A	1348	1338	19.21
16	A	1305	1295	4.12
17	A	1256	1246	0.03
18	A	1128	1119	0.81
19	A	1075	1066	1.69
20	A	1059	1051	2.88
21	A	1003	995	0.03
22	A	973	965	0.28
23	A	874	867	10.67
24	A	830	823	40.02
25	A	819	812	8.53
26	A	773	767	2.71
27	A	622	617	1.40
28	A	508	504	3.96
29	A	353	350	2.27
30	A	338	335	4.00
31	A	238	236	0.08
32	A	150	148	0.19
33	A	93	92	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.386	0.513	0.001
C2	-1.543	-1.018	-0.001
C3	0.055	1.016	-0.002
C4	1.139	0.267	0.001
C5	2.228	-0.473	0.000
H6	-1.900	0.943	0.882
H7	-1.905	0.946	-0.875
H8	-1.073	-1.465	-0.891
H9	-2.607	-1.301	0.003
H10	-1.066	-1.468	0.885
H11	0.181	2.108	-0.005
H12	2.704	-0.799	-0.931
H13	2.708	-0.795	0.931

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5395	1.5261	2.5370	3.7461	1.1069	1.1069	2.1922	2.1871	2.1923	2.2356	4.3953	4.3967
C2	1.5395		2.5871	2.9741	3.8101	2.1805	2.1805	1.1012	1.1013	1.1012	3.5701	4.3531	4.3570
C3	1.5261	2.5871		1.3181	2.6348	2.1467	2.1467	2.8667	3.5295	2.8661	1.0989	3.3434	3.3448
C4	2.5370	2.9741	1.3181		1.3167	3.2360	3.2393	2.9472	4.0613	2.9421	2.0756	2.1103	2.1103
C5	3.7461	3.8101	2.6348	1.3167		4.4527	4.4565	3.5600	4.9056	3.5532	3.2947	1.0954	1.0954
H6	1.1069	2.1805	2.1467	3.2360	4.4527		1.7576	3.1025	2.5121	2.5510	2.5444	5.2461	4.9247
H7	1.1069	2.1805	2.1467	3.2393	4.4565	1.7576		2.5500	2.5128	3.1027	2.5412	4.9283	5.2503
H8	2.1922	1.1012	2.8667	2.9472	3.5600	3.1025	2.5500		1.7831	1.7757	3.8886	3.8353	4.2497
H9	2.1871	1.1013	3.5295	4.0613	4.9056	2.5121	2.5128	1.7831		1.7831	4.4041	5.4160	5.4188
H10	2.1923	1.1012	2.8661	2.9421	3.5532	2.5510	3.1027	1.7757	1.7831		3.8902	4.2379	3.8337
H11	2.2356	3.5701	1.0989	2.0756	3.2947	2.5444	2.5412	3.8886	4.4041	3.8902		3.9595	3.9608
H12	4.3953	4.3531	3.3434	2.1103	1.0954	5.2461	4.9283	3.8353	5.4160	4.2379	3.9595		1.8622
H13	4.3967	4.3570	3.3448	2.1103	1.0954	4.9247	5.2503	4.2497	5.4188	3.8337	3.9608	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.136	C1	C2	H9	110.734
C1	C2	H10	111.151	C1	C3	C4	126.093
C1	C3	H11	115.833	C2	C1	C3	115.109
C2	C1	H6	109.885	C2	C1	H7	109.882
C3	C1	H6	108.185	C3	C1	H7	108.179
C3	C4	C5	179.548	C4	C3	H11	118.073
C4	C5	H12	121.784	C4	C5	H13	121.793
H6	C1	H7	105.110	H8	C2	H9	108.110
H8	C2	H10	107.459	H9	C2	H10	108.110
H12	C5	H13	116.423

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

using model chemistry: BLYP/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	-0.154
2	C	-0.287
3	C	-0.253
4	C	0.328
5	C	-0.404
6	H	0.095
7	H	0.094
8	H	0.101
9	H	0.086
10	H	0.101
11	H	0.087
12	H	0.104
13	H	0.104

	x	y	z	Total
	-0.435	0.074	0.000	0.441
CHELPG
AIM
ESP

<r²>	147.885
(<r²>)^1/2	12.161

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

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

States and conformations

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