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	hartrees
Energy at 0K	-195.245322
Energy at 298.15K
HF Energy	-195.245322
Nuclear repulsion energy	155.849771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3243	13.82
2	A'	3194	3194	14.83
3	A'	3178	3178	17.32
4	A'	3158	3158	9.88
5	A'	3154	3154	4.44
6	A'	3142	3142	2.80
7	A'	3048	3048	20.26
8	A'	1763	1763	9.95
9	A'	1702	1702	2.68
10	A'	1510	1510	9.16
11	A'	1484	1484	14.72
12	A'	1429	1429	3.65
13	A'	1402	1402	1.95
14	A'	1332	1332	0.83
15	A'	1297	1297	1.60
16	A'	1194	1194	1.14
17	A'	1068	1068	0.11
18	A'	971	971	11.86
19	A'	904	904	1.67
20	A'	610	610	5.32
21	A'	389	389	4.22
22	A'	219	219	0.22
23	A"	3100	3100	15.07
24	A"	1501	1501	9.79
25	A"	1063	1063	0.16
26	A"	1047	1047	19.57
27	A"	1004	1004	1.40
28	A"	949	949	54.22
29	A"	805	805	7.12
30	A"	639	639	37.41
31	A"	353	353	0.51
32	A"	137	137	0.28
33	A"	62i	62i	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.384	0.144	0.000
C2	1.102	-0.220	0.000
C3	0.000	0.740	0.000
C4	-1.306	0.457	0.000
C5	-1.948	-0.898	0.000
H6	2.675	1.191	0.000
H7	3.185	-0.586	0.000
H8	0.858	-1.278	0.000
H9	0.297	1.787	0.000
H10	-1.999	1.295	0.000
H11	-1.227	-1.714	0.000
H12	-2.590	-1.016	0.878
H13	-2.590	-1.016	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3328	2.4576	3.7040	4.4564	1.0861	1.0835	2.0861	2.6559	4.5321	4.0620	5.1832	5.1832
C2	1.3328		1.4612	2.5018	3.1251	2.1125	2.1148	1.0862	2.1617	3.4515	2.7679	3.8781	3.8781
C3	2.4576	1.4612		1.3367	2.5453	2.7125	3.4499	2.1928	1.0882	2.0749	2.7439	3.2502	3.2502
C4	3.7040	2.5018	1.3367		1.4993	4.0483	4.6109	2.7742	2.0832	1.0877	2.1726	2.1422	2.1422
C5	4.4564	3.1251	2.5453	1.4993		5.0732	5.1430	2.8324	3.5000	2.1941	1.0890	1.0938	1.0938
H6	1.0861	2.1125	2.7125	4.0483	5.0732		1.8485	3.0651	2.4511	4.6750	4.8650	5.7761	5.7761
H7	1.0835	2.1148	3.4499	4.6109	5.1430	1.8485		2.4275	3.7374	5.5149	4.5546	5.8576	5.8576
H8	2.0861	1.0862	2.1928	2.7742	2.8324	3.0651	2.4275		3.1156	3.8455	2.1310	3.5682	3.5682
H9	2.6559	2.1617	1.0882	2.0832	3.5000	2.4511	3.7374	3.1156		2.3481	3.8185	4.1188	4.1188
H10	4.5321	3.4515	2.0749	1.0877	2.1941	4.6750	5.5149	3.8455	2.3481		3.1070	2.5425	2.5425
H11	4.0620	2.7679	2.7439	2.1726	1.0890	4.8650	4.5546	2.1310	3.8185	3.1070		1.7648	1.7648
H12	5.1832	3.8781	3.2502	2.1422	1.0938	5.7761	5.8576	3.5682	4.1188	2.5425	1.7648		1.7552
H13	5.1832	3.8781	3.2502	2.1422	1.0938	5.7761	5.8576	3.5682	4.1188	2.5425	1.7648	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.118	C1	C2	H8	118.817
C2	C1	H6	121.351	C2	C1	H7	121.799
C2	C3	C4	126.745	C2	C3	H9	115.192
C3	C2	H8	118.065	C3	C4	C5	127.571
C3	C4	H10	117.338	C4	C3	H9	118.063
C4	C5	H11	113.197	C4	C5	H12	110.428
C4	C5	H13	110.428	C5	C4	H10	115.092
H6	C1	H7	116.850	H11	C5	H12	107.907
H11	C5	H13	107.907	H12	C5	H13	106.718

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

using model chemistry: M06-2X/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	-0.472
2	C	-0.206
3	C	-0.221
4	C	-0.204
5	C	-0.711
6	H	0.222
7	H	0.224
8	H	0.223
9	H	0.216
10	H	0.216
11	H	0.233
12	H	0.240
13	H	0.240

	x	y	z	Total
	-0.441	-0.209	0.000	0.488
CHELPG
AIM
ESP

	x	y	z
x	14.304	0.882	0.000
y	0.882	7.414	0.000
z	0.000	0.000	4.600

<r²>	155.667
(<r²>)^1/2	12.477

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

using model chemistry: M06-2X/6-311G*

States and conformations

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