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	hartrees
Energy at 0K	-195.288691
Energy at 298.15K	-195.296075
HF Energy	-195.288691
Nuclear repulsion energy	157.243137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3018	6.64
2	A'	3152	3013	4.67
3	A'	3134	2997	31.16
4	A'	3060	2926	19.80
5	A'	3047	2913	35.59
6	A'	2083	1992	48.92
7	A'	1513	1447	7.02
8	A'	1502	1436	0.60
9	A'	1488	1422	6.03
10	A'	1427	1364	4.98
11	A'	1381	1320	12.16
12	A'	1357	1297	1.45
13	A'	1161	1110	1.85
14	A'	1098	1050	2.65
15	A'	1007	963	0.46
16	A'	885	846	54.20
17	A'	860	823	2.55
18	A'	645	616	4.88
19	A'	371	355	3.79
20	A'	152	146	0.47
21	A"	3232	3089	2.02
22	A"	3135	2997	30.12
23	A"	3074	2939	13.77
24	A"	1502	1435	8.58
25	A"	1296	1239	0.06
26	A"	1113	1064	2.52
27	A"	1035	990	0.84
28	A"	902	862	14.64
29	A"	803	768	3.55
30	A"	522	499	3.47
31	A"	343	328	8.77
32	A"	260	248	0.00
33	A"	98	94	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.392	0.440	0.000
C2	-1.443	-1.081	0.000
C3	0.000	1.016	0.000
C4	1.103	0.329	0.000
C5	2.195	-0.376	0.000
H6	-1.922	0.831	0.872
H7	-1.922	0.831	-0.872
H8	-0.946	-1.489	-0.880
H9	-2.476	-1.427	0.000
H10	-0.946	-1.489	0.880
H11	0.078	2.100	0.000
H12	2.677	-0.663	-0.927
H13	2.677	-0.663	0.927

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5210	1.5063	2.4971	3.6783	1.0930	1.0930	2.1661	2.1590	2.1661	2.2168	4.3159	4.3159
C2	1.5210		2.5456	2.9106	3.7060	2.1546	2.1546	1.0900	1.0897	1.0900	3.5251	4.2437	4.2437
C3	1.5063	2.5456		1.2996	2.5997	2.1185	2.1185	2.8190	3.4790	2.8190	1.0860	3.2932	3.2932
C4	2.4971	2.9106	1.2996		1.3001	3.1877	3.1877	2.8777	3.9873	2.8777	2.0459	2.0785	2.0785
C5	3.6783	3.7060	2.5997	1.3001		4.3779	4.3779	3.4470	4.7884	3.4470	3.2579	1.0830	1.0830
H6	1.0930	2.1546	2.1185	3.1877	4.3779		1.7443	3.0662	2.4830	2.5163	2.5235	5.1589	4.8354
H7	1.0930	2.1546	2.1185	3.1877	4.3779	1.7443		2.5163	2.4830	3.0662	2.5235	4.8354	5.1589
H8	2.1661	1.0900	2.8190	2.8777	3.4470	3.0662	2.5163		1.7662	1.7600	3.8341	3.7165	4.1321
H9	2.1590	1.0897	3.4790	3.9873	4.7884	2.4830	2.4830	1.7662		1.7662	4.3544	5.2915	5.2915
H10	2.1661	1.0900	2.8190	2.8777	3.4470	2.5163	3.0662	1.7600	1.7662		3.8341	4.1321	3.7165
H11	2.2168	3.5251	1.0860	2.0459	3.2579	2.5235	2.5235	3.8341	4.3544	3.8341		3.9048	3.9048
H12	4.3159	4.2437	3.2932	2.0785	1.0830	5.1589	4.8354	3.7165	5.2915	4.1321	3.9048		1.8532
H13	4.3159	4.2437	3.2932	2.0785	1.0830	4.8354	5.1589	4.1321	5.2915	3.7165	3.9048	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.037	C1	C2	H9	110.491
C1	C2	H10	111.037	C1	C3	C4	125.568
C1	C3	H11	116.613	C2	C1	C3	114.466
C2	C1	H6	109.942	C2	C1	H7	109.942
C3	C1	H6	108.124	C3	C1	H7	108.124
C3	C4	C5	179.054	C4	C3	H11	117.819
C4	C5	H12	121.155	C4	C5	H13	121.155
H6	C1	H7	105.868	H8	C2	H9	108.245
H8	C2	H10	107.669	H9	C2	H10	108.245
H12	C5	H13	117.644

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.101
2	C	-0.285
3	C	-0.135
4	C	0.026
5	C	-0.350
6	H	0.088
7	H	0.088
8	H	0.095
9	H	0.093
10	H	0.095
11	H	0.142
12	H	0.122
13	H	0.122

	x	y	z	Total
	-0.472	0.030	0.000	0.473
CHELPG
AIM
ESP

	x	y	z
x	12.095	-1.902	0.000
y	-1.902	8.367	0.000
z	0.000	0.000	6.489

<r²>	143.591
(<r²>)^1/2	11.983

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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