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	hartrees
Energy at 0K	-195.071862
Energy at 298.15K	-195.079332
HF Energy	-195.071862
Nuclear repulsion energy	155.421209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3141	10.09
2	A'	3191	3068	30.04
3	A'	3184	3062	7.20
4	A'	3169	3047	6.10
5	A'	3163	3041	4.96
6	A'	3156	3034	1.16
7	A'	3047	2930	25.71
8	A'	1751	1684	12.04
9	A'	1688	1623	2.87
10	A'	1467	1410	5.10
11	A'	1447	1392	18.46
12	A'	1397	1343	1.55
13	A'	1373	1320	2.09
14	A'	1304	1254	1.22
15	A'	1278	1229	2.11
16	A'	1190	1144	1.21
17	A'	1055	1015	0.12
18	A'	972	935	15.86
19	A'	906	872	2.38
20	A'	616	592	6.09
21	A'	386	371	4.61
22	A'	214	206	0.24
23	A"	3109	2990	12.78
24	A"	1449	1393	7.62
25	A"	1044	1004	0.07
26	A"	1041	1001	12.13
27	A"	992	954	1.58
28	A"	928	892	38.96
29	A"	808	777	6.37
30	A"	646	621	24.40
31	A"	361	347	0.09
32	A"	153	148	0.04
33	A"	125	120	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	2.394	0.150	0.000
C2	1.101	-0.209	0.000
C3	0.000	0.740	0.000
C4	-1.314	0.448	0.000
C5	-1.947	-0.903	0.000
H6	2.690	1.203	0.000
H7	3.193	-0.594	0.000
H8	0.854	-1.275	0.000
H9	0.289	1.797	0.000
H10	-2.012	1.293	0.000
H11	-1.218	-1.723	0.000
H12	-2.597	-1.028	0.883
H13	-2.597	-1.028	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3412	2.4651	3.7195	4.4667	1.0942	1.0916	2.0980	2.6726	4.5516	4.0682	5.2034	5.2034
C2	1.3412		1.4535	2.5030	3.1264	2.1257	2.1269	1.0946	2.1640	3.4567	2.7696	3.8896	3.8896
C3	2.4651	1.4535		1.3459	2.5476	2.7297	3.4602	2.1883	1.0957	2.0868	2.7477	3.2634	3.2634
C4	3.7195	2.5030	1.3459		1.4924	4.0746	4.6259	2.7695	2.0943	1.0959	2.1740	2.1460	2.1460
C5	4.4667	3.1264	2.5476	1.4924		5.0932	5.1497	2.8257	3.5053	2.1971	1.0980	1.1032	1.1032
H6	1.0942	2.1257	2.7297	4.0746	5.0932		1.8655	3.0845	2.4738	4.7031	4.8822	5.8063	5.8063
H7	1.0916	2.1269	3.4602	4.6259	5.1497	1.8655		2.4367	3.7614	5.5365	4.5533	5.8734	5.8734
H8	2.0980	1.0946	2.1883	2.7695	2.8257	3.0845	2.4367		3.1235	3.8484	2.1194	3.5708	3.5708
H9	2.6726	2.1640	1.0957	2.0943	3.5053	2.4738	3.7614	3.1235		2.3551	3.8289	4.1335	4.1335
H10	4.5516	3.4567	2.0868	1.0959	2.1971	4.7031	5.5365	3.8484	2.3551		3.1195	2.5512	2.5512
H11	4.0682	2.7696	2.7477	2.1740	1.0980	4.8822	4.5533	2.1194	3.8289	3.1195		1.7794	1.7794
H12	5.2034	3.8896	3.2634	2.1460	1.1032	5.8063	5.8734	3.5708	4.1335	2.5512	1.7794		1.7652
H13	5.2034	3.8896	3.2634	2.1460	1.1032	5.8063	5.8734	3.5708	4.1335	2.5512	1.7794	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.739	C1	C2	H8	118.579
C2	C1	H6	121.243	C2	C1	H7	121.578
C2	C3	C4	126.756	C2	C3	H9	115.472
C3	C2	H8	117.682	C3	C4	C5	127.609
C3	C4	H10	117.069	C4	C3	H9	117.772
C4	C5	H11	113.248	C4	C5	H12	110.646
C4	C5	H13	110.646	C5	C4	H10	115.322
H6	C1	H7	117.179	H11	C5	H12	107.873
H11	C5	H13	107.873	H12	C5	H13	106.258

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.026
2	C	-0.076
3	C	-0.007
4	C	-0.120
5	C	-0.042
6	H	0.035
7	H	0.040
8	H	0.007
9	H	0.001
10	H	0.017
11	H	0.048
12	H	0.062
13	H	0.062

	x	y	z	Total
	-0.544	-0.254	0.000	0.600
CHELPG
AIM
ESP

	x	y	z
x	14.788	0.928	0.000
y	0.928	7.687	0.000
z	0.000	0.000	4.315

<r²>	156.144
(<r²>)^1/2	12.496

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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