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	hartrees
Energy at 0K	-195.135346
Energy at 298.15K	-195.142572
Nuclear repulsion energy	154.578181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3099	13.79
2	A	3059	3036	11.97
3	A	3047	3024	42.03
4	A	3045	3022	40.28
5	A	3044	3021	23.39
6	A	2974	2951	25.59
7	A	2951	2929	28.15
8	A	2930	2908	46.67
9	A	2008	1993	20.59
10	A	1510	1499	5.23
11	A	1503	1491	6.45
12	A	1496	1484	0.29
13	A	1479	1468	3.27
14	A	1421	1410	3.76
15	A	1383	1372	13.60
16	A	1316	1306	4.93
17	A	1275	1265	0.01
18	A	1152	1143	0.70
19	A	1102	1094	1.97
20	A	1075	1067	3.00
21	A	1035	1028	0.11
22	A	989	982	0.60
23	A	894	887	12.97
24	A	876	870	61.52
25	A	822	815	2.03
26	A	797	791	4.79
27	A	628	624	1.51
28	A	521	517	4.75
29	A	355	352	3.00
30	A	332	329	4.83
31	A	234	232	0.09
32	A	152	151	0.21
33	A	89	88	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.392	0.514	0.002
C2	-1.544	-1.024	-0.001
C3	0.053	1.020	-0.002
C4	1.142	0.270	0.000
C5	2.235	-0.472	0.001
H6	-1.907	0.940	0.887
H7	-1.914	0.945	-0.877
H8	-1.073	-1.467	-0.895
H9	-2.610	-1.311	0.004
H10	-1.064	-1.472	0.885
H11	0.168	2.114	-0.006
H12	2.716	-0.802	-0.927
H13	2.720	-0.796	0.929

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5459	1.5310	2.5457	3.7588	1.1091	1.1091	2.1981	2.1939	2.1984	2.2339	4.4125	4.4137
C2	1.5459		2.5942	2.9814	3.8194	2.1858	2.1859	1.1032	1.1031	1.1032	3.5743	4.3652	4.3701
C3	1.5310	2.5942		1.3224	2.6435	2.1541	2.1542	2.8723	3.5386	2.8713	1.0997	3.3564	3.3578
C4	2.5457	2.9814	1.3224		1.3211	3.2454	3.2502	2.9534	4.0707	2.9461	2.0858	2.1180	2.1181
C5	3.7588	3.8194	2.6435	1.3211		4.4653	4.4712	3.5685	4.9166	3.5585	3.3110	1.0959	1.0959
H6	1.1091	2.1858	2.1541	3.2454	4.4653		1.7641	3.1088	2.5177	2.5551	2.5457	5.2630	4.9419
H7	1.1091	2.1859	2.1542	3.2502	4.4712	1.7641		2.5539	2.5189	3.1091	2.5413	4.9485	5.2688
H8	2.1981	1.1032	2.8723	2.9534	3.5685	3.1088	2.5539		1.7868	1.7798	3.8923	3.8467	4.2615
H9	2.1939	1.1031	3.5386	4.0707	4.9166	2.5177	2.5189	1.7868		1.7868	4.4090	5.4299	5.4333
H10	2.1984	1.1032	2.8713	2.9461	3.5585	2.5551	3.1091	1.7798	1.7868		3.8946	4.2447	3.8435
H11	2.2339	3.5743	1.0997	2.0858	3.3110	2.5457	2.5413	3.8923	4.4090	3.8946		3.9805	3.9817
H12	4.4125	4.3652	3.3564	2.1180	1.0959	5.2630	4.9485	3.8467	5.4299	4.2447	3.9805		1.8562
H13	4.4137	4.3701	3.3578	2.1181	1.0959	4.9419	5.2688	4.2615	5.4333	3.8435	3.9817	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.050	C1	C2	H9	110.719
C1	C2	H10	111.071	C1	C3	C4	126.134
C1	C3	H11	115.257	C2	C1	C3	114.942
C2	C1	H6	109.735	C2	C1	H7	109.746
C3	C1	H6	108.298	C3	C1	H7	108.303
C3	C4	C5	179.569	C4	C3	H11	118.608
C4	C5	H12	122.124	C4	C5	H13	122.128
H6	C1	H7	105.370	H8	C2	H9	108.163
H8	C2	H10	107.546	H9	C2	H10	108.161
H12	C5	H13	115.748

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	-0.225
2	C	-0.365
3	C	-0.231
4	C	0.233
5	C	-0.415
6	H	0.124
7	H	0.124
8	H	0.128
9	H	0.114
10	H	0.128
11	H	0.121
12	H	0.131
13	H	0.131

	x	y	z	Total
	-0.440	0.084	0.001	0.448
CHELPG
AIM
ESP

<r²>	148.711
(<r²>)^1/2	12.195

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)