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	hartrees
Energy at 0K	-195.229010
Energy at 298.15K	-195.236226
HF Energy	-195.229010
Nuclear repulsion energy	156.300094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3016	10.20
2	A'	3057	3013	17.76
3	A'	3057	3013	32.40
4	A'	2986	2943	24.59
5	A'	2955	2912	42.36
6	A'	2007	1978	34.93
7	A'	1479	1457	5.38
8	A'	1461	1440	0.37
9	A'	1446	1425	6.01
10	A'	1391	1371	4.16
11	A'	1349	1330	15.28
12	A'	1309	1290	1.79
13	A'	1131	1115	1.53
14	A'	1065	1049	2.21
15	A'	981	967	0.36
16	A'	840	827	50.76
17	A'	827	815	8.40
18	A'	624	615	3.64
19	A'	354	349	4.02
20	A'	149	146	0.54
21	A"	3127	3082	5.04
22	A"	3055	3011	35.07
23	A"	2977	2934	18.62
24	A"	1470	1449	8.11
25	A"	1265	1247	0.18
26	A"	1082	1066	2.15
27	A"	1001	986	0.26
28	A"	877	864	15.22
29	A"	780	769	2.74
30	A"	509	502	4.11
31	A"	320	316	7.98
32	A"	247	243	0.05
33	A"	98	97	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.399	0.441	0.000
C2	-1.460	-1.086	0.000
C3	0.000	1.019	0.000
C4	1.111	0.327	0.000
C5	2.218	-0.370	0.000
H6	-1.934	0.838	0.876
H7	-1.934	0.838	-0.876
H8	-0.961	-1.499	-0.884
H9	-2.500	-1.433	0.000
H10	-0.961	-1.499	0.884
H11	0.073	2.110	0.000
H12	2.702	-0.672	-0.929
H13	2.702	-0.672	0.929

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5284	1.5140	2.5124	3.7068	1.1006	1.1006	2.1763	2.1728	2.1763	2.2253	4.3497	4.3497
C2	1.5284		2.5622	2.9337	3.7472	2.1669	2.1669	1.0958	1.0957	1.0958	3.5448	4.2847	4.2847
C3	1.5140	2.5622		1.3086	2.6169	2.1312	2.1312	2.8364	3.5014	2.8364	1.0933	3.3200	3.3200
C4	2.5124	2.9337	1.3086		1.3083	3.2095	3.2095	2.8993	4.0164	2.8993	2.0631	2.0959	2.0959
C5	3.7068	3.7472	2.6169	1.3083		4.4122	4.4122	3.4872	4.8359	3.4872	3.2790	1.0902	1.0902
H6	1.1006	2.1669	2.1312	3.2095	4.4122		1.7517	3.0833	2.4986	2.5319	2.5323	5.1993	4.8763
H7	1.1006	2.1669	2.1312	3.2095	4.4122	1.7517		2.5319	2.4986	3.0833	2.5323	4.8763	5.1993
H8	2.1763	1.0958	2.8364	2.8993	3.4872	3.0833	2.5319		1.7759	1.7675	3.8567	3.7553	4.1697
H9	2.1728	1.0957	3.5014	4.0164	4.8359	2.4986	2.4986	1.7759		1.7759	4.3780	5.3385	5.3385
H10	2.1763	1.0958	2.8364	2.8993	3.4872	2.5319	3.0833	1.7675	1.7759		3.8567	4.1697	3.7553
H11	2.2253	3.5448	1.0933	2.0631	3.2790	2.5323	2.5323	3.8567	4.3780	3.8567		3.9388	3.9388
H12	4.3497	4.2847	3.3200	2.0959	1.0902	5.1993	4.8763	3.7553	5.3385	4.1697	3.9388		1.8581
H13	4.3497	4.2847	3.3200	2.0959	1.0902	4.8763	5.1993	4.1697	5.3385	3.7553	3.9388	1.8581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.988	C1	C2	H9	110.712
C1	C2	H10	110.988	C1	C3	C4	125.614
C1	C3	H11	116.260	C2	C1	C3	114.741
C2	C1	H6	109.955	C2	C1	H7	109.955
C3	C1	H6	108.151	C3	C1	H7	108.151
C3	C4	C5	179.752	C4	C3	H11	118.126
C4	C5	H12	121.548	C4	C5	H13	121.548
H6	C1	H7	105.456	H8	C2	H9	108.260
H8	C2	H10	107.510	H9	C2	H10	108.260
H12	C5	H13	116.903

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

using model chemistry: B97D3/TZVP

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	-0.147
2	C	-0.327
3	C	-0.245
4	C	0.125
5	C	-0.340
6	H	0.107
7	H	0.107
8	H	0.112
9	H	0.111
10	H	0.112
11	H	0.129
12	H	0.128
13	H	0.128

	x	y	z	Total
	-0.504	0.021	0.000	0.504
CHELPG
AIM
ESP

	x	y	z
x	12.648	-2.020	0.000
y	-2.020	8.617	0.000
z	0.000	0.000	6.680

<r²>	145.421
(<r²>)^1/2	12.059

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

using model chemistry: B97D3/TZVP

States and conformations

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