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	hartrees
Energy at 0K	-195.058031
Energy at 298.15K	-195.065507
HF Energy	-195.058031
Nuclear repulsion energy	155.661991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3121	14.47
2	A'	3202	3052	29.81
3	A'	3194	3044	18.31
4	A'	3184	3035	8.10
5	A'	3176	3027	6.16
6	A'	3164	3015	2.93
7	A'	3060	2916	26.46
8	A'	1760	1677	9.77
9	A'	1700	1620	2.03
10	A'	1517	1446	7.84
11	A'	1491	1421	12.89
12	A'	1441	1373	3.61
13	A'	1410	1344	1.64
14	A'	1333	1271	1.02
15	A'	1305	1243	1.41
16	A'	1207	1150	1.72
17	A'	1075	1025	0.02
18	A'	982	936	13.58
19	A'	912	869	1.95
20	A'	619	590	5.89
21	A'	388	370	4.30
22	A'	220	209	0.31
23	A"	3114	2968	17.65
24	A"	1507	1436	7.65
25	A"	1069	1018	0.73
26	A"	1049	1000	12.32
27	A"	998	952	1.82
28	A"	932	889	49.54
29	A"	811	773	7.25
30	A"	647	617	26.61
31	A"	360	343	0.09
32	A"	150	143	0.05
33	A"	124	118	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.391	0.154	0.000
C2	1.102	-0.210	0.000
C3	0.000	0.737	0.000
C4	-1.312	0.448	0.000
C5	-1.949	-0.904	0.000
H6	2.686	1.201	0.000
H7	3.192	-0.579	0.000
H8	0.859	-1.271	0.000
H9	0.289	1.788	0.000
H10	-2.008	1.287	0.000
H11	-1.223	-1.720	0.000
H12	-2.594	-1.028	0.879
H13	-2.594	-1.028	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3390	2.4612	3.7147	4.4670	1.0881	1.0858	2.0919	2.6625	4.5425	4.0708	5.1985	5.1985
C2	1.3390		1.4529	2.5021	3.1293	2.1206	2.1225	1.0887	2.1566	3.4513	2.7728	3.8870	3.8870
C3	2.4612	1.4529		1.3435	2.5477	2.7255	3.4530	2.1836	1.0902	2.0817	2.7447	3.2589	3.2589
C4	3.7147	2.5021	1.3435		1.4941	4.0680	4.6199	2.7687	2.0882	1.0899	2.1698	2.1440	2.1440
C5	4.4670	3.1293	2.5477	1.4941		5.0903	5.1516	2.8317	3.5009	2.1911	1.0928	1.0979	1.0979
H6	1.0881	2.1206	2.7255	4.0680	5.0903		1.8510	3.0736	2.4672	4.6943	4.8796	5.7985	5.7985
H7	1.0858	2.1225	3.4530	4.6199	5.1516	1.8510		2.4337	3.7458	5.5248	4.5602	5.8703	5.8703
H8	2.0919	1.0887	2.1836	2.7687	2.8317	3.0736	2.4337		3.1113	3.8415	2.1297	3.5716	3.5716
H9	2.6625	2.1566	1.0902	2.0882	3.5009	2.4672	3.7458	3.1113		2.3513	3.8203	4.1257	4.1257
H10	4.5425	3.4513	2.0817	1.0899	2.1911	4.6943	5.5248	3.8415	2.3513		3.1076	2.5448	2.5448
H11	4.0708	2.7728	2.7447	2.1698	1.0928	4.8796	4.5602	2.1297	3.8203	3.1076		1.7701	1.7701
H12	5.1985	3.8870	3.2589	2.1440	1.0979	5.7985	5.8703	3.5716	4.1257	2.5448	1.7701		1.7589
H13	5.1985	3.8870	3.2589	2.1440	1.0979	5.7985	5.8703	3.5716	4.1257	2.5448	1.7701	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.615	C1	C2	H8	118.654
C2	C1	H6	121.443	C2	C1	H7	121.820
C2	C3	C4	126.917	C2	C3	H9	115.259
C3	C2	H8	117.731	C3	C4	C5	127.669
C3	C4	H10	117.247	C4	C3	H9	117.824
C4	C5	H11	113.113	C4	C5	H12	110.688
C4	C5	H13	110.688	C5	C4	H10	115.084
H6	C1	H7	116.738	H11	C5	H12	107.807
H11	C5	H13	107.807	H12	C5	H13	106.455

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

using model chemistry: PBE1PBE/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	-0.409
2	C	-0.100
3	C	-0.153
4	C	-0.150
5	C	-0.568
6	H	0.169
7	H	0.171
8	H	0.161
9	H	0.157
10	H	0.163
11	H	0.183
12	H	0.188
13	H	0.188

	x	y	z	Total
	-0.487	-0.208	0.000	0.530
CHELPG
AIM
ESP

	x	y	z
x	14.140	0.863	0.000
y	0.863	7.175	0.000
z	0.000	0.000	3.818

<r²>	155.691
(<r²>)^1/2	12.478

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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