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	hartrees
Energy at 0K	-193.982692
Energy at 298.15K	-193.990385
Nuclear repulsion energy	157.117405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3045	5.55
2	A	3279	2979	11.94
3	A	3273	2974	7.88
4	A	3236	2940	54.20
5	A	3229	2934	55.57
6	A	3174	2884	25.16
7	A	3169	2879	25.03
8	A	3154	2865	53.17
9	A	2197	1996	54.49
10	A	1620	1472	3.73
11	A	1612	1465	6.63
12	A	1610	1463	1.19
13	A	1599	1453	3.34
14	A	1543	1402	3.83
15	A	1491	1355	21.58
16	A	1462	1329	0.41
17	A	1397	1269	0.36
18	A	1228	1116	1.04
19	A	1204	1094	3.54
20	A	1175	1067	4.18
21	A	1114	1012	1.37
22	A	1062	965	0.15
23	A	997	906	58.52
24	A	995	904	16.43
25	A	895	813	1.82
26	A	851	773	2.29
27	A	686	623	6.71
28	A	578	525	2.42
29	A	394	358	3.72
30	A	370	336	9.49
31	A	276	251	0.00
32	A	167	151	0.43
33	A	109	99	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	0.515	-0.000
C2	1.537	-1.000	0.000
C3	-0.068	1.000	0.000
C4	-1.128	0.257	-0.001
C5	-2.197	-0.476	0.000
H6	1.864	0.941	-0.868
H7	1.864	0.941	0.868
H8	1.080	-1.447	0.877
H9	2.591	-1.258	-0.000
H10	1.079	-1.447	-0.877
H11	-0.213	2.070	0.001
H12	-2.655	-0.790	0.922
H13	-2.657	-0.790	-0.921

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	1.5125	2.5064	3.6970	1.0883	1.0883	2.1679	2.1561	2.1680	2.2150	4.3260	4.3275
C2	1.5247		2.5643	2.9466	3.7703	2.1511	2.1511	1.0852	1.0856	1.0852	3.5335	4.2974	4.2990
C3	1.5125	2.5643		1.2951	2.5909	2.1188	2.1188	2.8417	3.4888	2.8418	1.0796	3.2788	3.2801
C4	2.5064	2.9466	1.2951		1.2958	3.1896	3.1903	2.9241	4.0164	2.9234	2.0314	2.0687	2.0689
C5	3.6970	3.7703	2.5909	1.2958		4.3876	4.3878	3.5283	4.8516	3.5282	3.2281	1.0765	1.0765
H6	1.0883	2.1511	2.1188	3.1896	4.3876		1.7365	3.0598	2.4736	2.5134	2.5185	5.1599	4.8413
H7	1.0883	2.1511	2.1188	3.1903	4.3878	1.7365		2.5134	2.4735	3.0598	2.5180	4.8398	5.1613
H8	2.1679	1.0852	2.8417	2.9241	3.5283	3.0598	2.5134		1.7576	1.7537	3.8482	3.7927	4.1988
H9	2.1561	1.0856	3.4888	4.0164	4.8516	2.4736	2.4735	1.7576		1.7576	4.3520	5.3475	5.3491
H10	2.1680	1.0852	2.8418	2.9234	3.5282	2.5134	3.0598	1.7537	1.7576		3.8486	4.1973	3.7944
H11	2.2150	3.5335	1.0796	2.0314	3.2281	2.5185	2.5180	3.8482	4.3520	3.8486		3.8725	3.8739
H12	4.3260	4.2974	3.2788	2.0687	1.0765	5.1599	4.8398	3.7927	5.3475	4.1973	3.8725		1.8432
H13	4.3275	4.2990	3.2801	2.0689	1.0765	4.8413	5.1613	4.1988	5.3491	3.7944	3.8739	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.216	C1	C2	H9	110.246
C1	C2	H10	111.219	C1	C3	C4	126.257
C1	C3	H11	116.421	C2	C1	C3	115.195
C2	C1	H6	109.690	C2	C1	H7	109.689
C3	C1	H6	108.001	C3	C1	H7	107.995
C3	C4	C5	179.413	C4	C3	H11	117.321
C4	C5	H12	121.112	C4	C5	H13	121.129
H6	C1	H7	105.844	H8	C2	H9	108.118
H8	C2	H10	107.799	H9	C2	H10	108.118
H12	C5	H13	117.758

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

using model chemistry: HF/6-311G**

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	-0.158
2	C	-0.246
3	C	-0.167
4	C	-0.040
5	C	-0.247
6	H	0.100
7	H	0.100
8	H	0.097
9	H	0.090
10	H	0.097
11	H	0.122
12	H	0.127
13	H	0.127

	x	y	z	Total
	0.438	0.079	0.001	0.446
CHELPG
AIM
ESP

	x	y	z
x	11.272	2.393	0.001
y	2.393	7.815	0.001
z	0.001	0.001	5.764

<r²>	145.034
(<r²>)^1/2	12.043

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

using model chemistry: HF/6-311G**

States and conformations

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