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	hartrees
Energy at 0K	-195.152090
Energy at 298.15K	-195.159626
HF Energy	-195.152090
Nuclear repulsion energy	155.650569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3136	21.15
2	A'	3211	3062	45.62
3	A'	3202	3054	13.08
4	A'	3190	3042	8.23
5	A'	3181	3034	7.10
6	A'	3169	3022	2.48
7	A'	3060	2918	30.28
8	A'	1764	1682	9.62
9	A'	1702	1623	2.33
10	A'	1540	1468	9.79
11	A'	1513	1443	12.62
12	A'	1468	1400	7.63
13	A'	1442	1375	0.47
14	A'	1360	1297	0.57
15	A'	1334	1272	1.45
16	A'	1226	1169	2.60
17	A'	1098	1047	0.22
18	A'	1000	954	13.72
19	A'	920	877	1.67
20	A'	636	607	5.96
21	A'	397	379	3.73
22	A'	222	212	0.22
23	A"	3119	2974	21.77
24	A"	1530	1459	10.56
25	A"	1098	1047	0.01
26	A"	1066	1017	12.35
27	A"	1029	981	0.25
28	A"	977	932	68.99
29	A"	827	789	9.76
30	A"	661	631	33.13
31	A"	367	350	0.14
32	A"	140	134	0.02
33	A"	119	114	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.393	0.152	0.000
C2	1.102	-0.210	0.000
C3	0.000	0.738	0.000
C4	-1.314	0.450	0.000
C5	-1.950	-0.903	0.000
H6	2.690	1.196	0.000
H7	3.193	-0.578	0.000
H8	0.857	-1.268	0.000
H9	0.291	1.785	0.000
H10	-2.010	1.284	0.000
H11	-1.223	-1.716	0.000
H12	-2.592	-1.030	0.878
H13	-2.592	-1.030	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3409	2.4638	3.7192	4.4696	1.0851	1.0824	2.0915	2.6620	4.5470	4.0707	5.1986	5.1986
C2	1.3409		1.4534	2.5045	3.1299	2.1205	2.1228	1.0857	2.1537	3.4527	2.7708	3.8850	3.8850
C3	2.4638	1.4534		1.3452	2.5487	2.7285	3.4531	2.1809	1.0874	2.0835	2.7420	3.2585	3.2585
C4	3.7192	2.5045	1.3452		1.4952	4.0727	4.6224	2.7684	2.0883	1.0871	2.1678	2.1439	2.1439
C5	4.4696	3.1299	2.5487	1.4952		5.0926	5.1531	2.8308	3.5004	2.1887	1.0901	1.0955	1.0955
H6	1.0851	2.1205	2.7285	4.0727	5.0926		1.8434	3.0702	2.4699	4.7011	4.8778	5.7990	5.7990
H7	1.0824	2.1228	3.4531	4.6224	5.1531	1.8434		2.4352	3.7420	5.5264	4.5606	5.8689	5.8689
H8	2.0915	1.0857	2.1809	2.7684	2.8308	3.0702	2.4352		3.1051	3.8389	2.1286	3.5676	3.5676
H9	2.6620	2.1537	1.0874	2.0883	3.5004	2.4699	3.7420	3.1051		2.3556	3.8152	4.1249	4.1249
H10	4.5470	3.4527	2.0835	1.0871	2.1887	4.7011	5.5264	3.8389	2.3556		3.1021	2.5433	2.5433
H11	4.0707	2.7708	2.7420	2.1678	1.0901	4.8778	4.5606	2.1286	3.8152	3.1021		1.7651	1.7651
H12	5.1986	3.8850	3.2585	2.1439	1.0955	5.7990	5.8689	3.5676	4.1249	2.5433	1.7651		1.7565
H13	5.1986	3.8850	3.2585	2.1439	1.0955	5.7990	5.8689	3.5676	4.1249	2.5433	1.7651	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.655	C1	C2	H8	118.685
C2	C1	H6	121.518	C2	C1	H7	121.961
C2	C3	C4	126.948	C2	C3	H9	115.154
C3	C2	H8	117.660	C3	C4	C5	127.536
C3	C4	H10	117.478	C4	C3	H9	117.898
C4	C5	H11	113.031	C4	C5	H12	110.749
C4	C5	H13	110.749	C5	C4	H10	114.986
H6	C1	H7	116.521	H11	C5	H12	107.723
H11	C5	H13	107.723	H12	C5	H13	106.590

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)

using model chemistry: B1B95/6-31G

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	-0.353
2	C	-0.094
3	C	-0.139
4	C	-0.140
5	C	-0.511
6	H	0.147
7	H	0.147
8	H	0.148
9	H	0.142
10	H	0.145
11	H	0.164
12	H	0.172
13	H	0.172

	x	y	z	Total
	-0.512	-0.223	0.000	0.558
CHELPG
AIM
ESP

	x	y	z
x	14.003	0.877	0.000
y	0.877	7.028	0.000
z	0.000	0.000	3.567

<r²>	155.854
(<r²>)^1/2	12.484

All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)