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	hartrees
Energy at 0K	-194.183676
Energy at 298.15K	-194.190903
Nuclear repulsion energy	157.097187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3096	0.31
2	A	3079	3032	19.13
3	A	3070	3024	3.41
4	A	3066	3020	2.00
5	A	3066	3020	16.47
6	A	2988	2943	9.06
7	A	2985	2940	17.08
8	A	2957	2912	27.36
9	A	2049	2018	41.64
10	A	1441	1420	13.21
11	A	1428	1406	1.98
12	A	1424	1403	14.16
13	A	1406	1385	9.38
14	A	1355	1334	11.16
15	A	1307	1287	7.78
16	A	1304	1285	1.11
17	A	1224	1205	0.01
18	A	1128	1111	5.04
19	A	1065	1049	1.00
20	A	1050	1034	2.82
21	A	974	959	1.94
22	A	972	958	0.01
23	A	872	859	5.94
24	A	864	851	17.06
25	A	826	814	66.93
26	A	762	750	4.96
27	A	627	617	3.91
28	A	514	506	4.14
29	A	356	351	5.24
30	A	345	340	13.20
31	A	248	244	0.11
32	A	149	147	0.62
33	A	112	111	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.380	0.484	0.000
C2	1.459	-1.023	-0.000
C3	-0.016	1.019	0.000
C4	-1.100	0.282	-0.001
C5	-2.186	-0.448	0.000
H6	1.914	0.898	-0.879
H7	1.913	0.898	0.879
H8	0.954	-1.445	0.886
H9	2.504	-1.373	-0.000
H10	0.955	-1.444	-0.887
H11	-0.136	2.113	0.000
H12	-2.661	-0.766	0.937
H13	-2.663	-0.767	-0.935

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5093	1.4954	2.4885	3.6858	1.1083	1.1083	2.1649	2.1706	2.1649	2.2257	4.3331	4.3346
C2	1.5093		2.5191	2.8726	3.6898	2.1611	2.1611	1.1037	1.1020	1.1037	3.5186	4.2333	4.2343
C3	1.4954	2.5191		1.3105	2.6188	2.1240	2.1240	2.7922	3.4745	2.7922	1.1007	3.3260	3.3273
C4	2.4885	2.8726	1.3105		1.3083	3.1990	3.1991	2.8264	3.9657	2.8262	2.0689	2.1015	2.1017
C5	3.6858	3.6898	2.6188	1.3083		4.4036	4.4030	3.4116	4.7800	3.4122	3.2798	1.0974	1.0974
H6	1.1083	2.1611	2.1240	3.1990	4.4036		1.7579	3.0862	2.5058	2.5313	2.5400	5.1961	4.8710
H7	1.1083	2.1611	2.1240	3.1991	4.4030	1.7579		2.5313	2.5058	3.0862	2.5399	4.8685	5.1969
H8	2.1649	1.1037	2.7922	2.8264	3.4116	3.0862	2.5313		1.7865	1.7733	3.8251	3.6791	4.1061
H9	2.1706	1.1020	3.4745	3.9657	4.7800	2.5058	2.5058	1.7865		1.7865	4.3731	5.2844	5.2856
H10	2.1649	1.1037	2.7922	2.8262	3.4122	2.5313	3.0862	1.7733	1.7865		3.8251	4.1063	3.6809
H11	2.2257	3.5186	1.1007	2.0689	3.2798	2.5400	2.5399	3.8251	4.3731	3.8251		3.9425	3.9440
H12	4.3331	4.2333	3.3260	2.1015	1.0974	5.1961	4.8685	3.6791	5.2844	4.1063	3.9425		1.8712
H13	4.3346	4.2343	3.3273	2.1017	1.0974	4.8710	5.1969	4.1061	5.2856	3.6809	3.9440	1.8712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.940	C1	C2	H9	111.501
C1	C2	H10	110.938	C1	C3	C4	124.837
C1	C3	H11	117.227	C2	C1	C3	113.942
C2	C1	H6	110.360	C2	C1	H7	110.360
C3	C1	H6	108.415	C3	C1	H7	108.409
C3	C4	C5	179.688	C4	C3	H11	117.936
C4	C5	H12	121.499	C4	C5	H13	121.516
H6	C1	H7	104.939	H8	C2	H9	108.190
H8	C2	H10	106.909	H9	C2	H10	108.190
H12	C5	H13	116.984

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

using model chemistry: LSDA/6-31+G**

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	-0.492
2	C	-0.687
3	C	-0.572
4	C	0.566
5	C	-0.327
6	H	0.194
7	H	0.194
8	H	0.198
9	H	0.182
10	H	0.198
11	H	0.182
12	H	0.182
13	H	0.182

	x	y	z	Total
	0.526	0.032	0.002	0.527
CHELPG
AIM
ESP

	x	y	z
x	12.542	2.195	-0.000
y	2.195	8.873	-0.000
z	-0.000	-0.000	6.761

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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