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	hartrees
Energy at 0K	-193.956368
Energy at 298.15K	-193.964082
HF Energy	-193.956368
Nuclear repulsion energy	156.149723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3067	27.48
2	A'	3366	3024	15.47
3	A'	3346	3006	39.72
4	A'	3331	2993	16.06
5	A'	3321	2984	7.91
6	A'	3296	2962	13.77
7	A'	3198	2873	43.27
8	A'	1907	1714	8.55
9	A'	1827	1641	2.40
10	A'	1638	1471	4.96
11	A'	1610	1446	9.01
12	A'	1570	1411	2.72
13	A'	1523	1369	4.06
14	A'	1445	1299	2.29
15	A'	1403	1260	1.41
16	A'	1288	1157	0.80
17	A'	1155	1038	0.08
18	A'	1031	926	7.52
19	A'	950	854	1.32
20	A'	657	591	4.88
21	A'	416	374	4.62
22	A'	238	214	0.45
23	A"	3240	2911	36.52
24	A"	1628	1463	5.10
25	A"	1179	1059	0.95
26	A"	1148	1031	13.21
27	A"	1111	999	0.02
28	A"	1065	957	57.08
29	A"	883	794	8.69
30	A"	700	629	27.26
31	A"	396	356	0.23
32	A"	135	121	0.08
33	A"	117	105	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	2.386	0.137	0.000
C2	1.112	-0.224	0.000
C3	0.000	0.735	0.000
C4	-1.298	0.460	0.000
C5	-1.964	-0.888	0.000
H6	2.682	1.172	0.000
H7	3.178	-0.590	0.000
H8	0.871	-1.272	0.000
H9	0.293	1.772	0.000
H10	-1.978	1.296	0.000
H11	-1.261	-1.710	0.000
H12	-2.602	-0.994	0.873
H13	-2.602	-0.994	-0.873

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3234	2.4593	3.6974	4.4683	1.0767	1.0749	2.0684	2.6556	4.5148	4.0875	5.1884	5.1884
C2	1.3234		1.4683	2.5050	3.1468	2.1007	2.0976	1.0758	2.1575	3.4437	2.8002	3.8927	3.8927
C3	2.4593	1.4683		1.3266	2.5474	2.7178	3.4426	2.1880	1.0781	2.0560	2.7510	3.2441	3.2441
C4	3.6974	2.5050	1.3266		1.5032	4.0434	4.5967	2.7756	2.0625	1.0783	2.1703	2.1398	2.1398
C5	4.4683	3.1468	2.5474	1.5032		5.0822	5.1499	2.8609	3.4886	2.1844	1.0818	1.0870	1.0870
H6	1.0767	2.1007	2.7178	4.0434	5.0822		1.8300	3.0419	2.4635	4.6619	4.8842	5.7777	5.7777
H7	1.0749	2.0976	3.4426	4.5967	5.1499	1.8300		2.4051	3.7282	5.4897	4.5776	5.8593	5.8593
H8	2.0684	1.0758	2.1880	2.7756	2.8609	3.0419	2.4051		3.0988	3.8361	2.1766	3.5922	3.5922
H9	2.6556	2.1575	1.0781	2.0625	3.4886	2.4635	3.7282	3.0988		2.3203	3.8135	4.0988	4.0988
H10	4.5148	3.4437	2.0560	1.0783	2.1844	4.6619	5.4897	3.8361	2.3203		3.0910	2.5300	2.5300
H11	4.0875	2.8002	2.7510	2.1703	1.0818	4.8842	4.5776	2.1766	3.8135	3.0910		1.7533	1.7533
H12	5.1884	3.8927	3.2441	2.1398	1.0870	5.7777	5.8593	3.5922	4.0988	2.5300	1.7533		1.7467
H13	5.1884	3.8927	3.2441	2.1398	1.0870	5.7777	5.8593	3.5922	4.0988	2.5300	1.7533	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.434	C1	C2	H8	118.753
C2	C1	H6	121.816	C2	C1	H7	121.651
C2	C3	C4	127.276	C2	C3	H9	114.975
C3	C2	H8	117.813	C3	C4	C5	128.266
C3	C4	H10	117.135	C4	C3	H9	117.750
C4	C5	H11	113.181	C4	C5	H12	110.370
C4	C5	H13	110.370	C5	C4	H10	114.599
H6	C1	H7	116.533	H11	C5	H12	107.881
H11	C5	H13	107.881	H12	C5	H13	106.916

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

using model chemistry: HF/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	-0.411
2	C	-0.138
3	C	-0.186
4	C	-0.176
5	C	-0.514
6	H	0.176
7	H	0.179
8	H	0.187
9	H	0.182
10	H	0.178
11	H	0.173
12	H	0.174
13	H	0.174

	x	y	z	Total
	-0.387	-0.168	0.000	0.422
CHELPG
AIM
ESP

	x	y	z
x	13.836	1.030	0.004
y	1.030	6.775	0.003
z	0.004	0.003	3.734

<r²>	155.763
(<r²>)^1/2	12.480

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

using model chemistry: HF/6-31G*

States and conformations

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