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	hartrees
Energy at 0K	-194.135445
Energy at 298.15K
HF Energy	-194.135445
Nuclear repulsion energy	155.612346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3104	13.11
2	A'	3211	3078	4.35
3	A'	3186	3054	8.59
4	A'	3153	3023	1.43
5	A'	3147	3017	7.35
6	A'	3116	2987	4.34
7	A'	3023	2898	11.71
8	A'	1759	1687	6.46
9	A'	1710	1639	1.17
10	A'	1553	1489	10.37
11	A'	1517	1455	9.14
12	A'	1462	1401	10.02
13	A'	1446	1386	0.74
14	A'	1369	1312	0.29
15	A'	1331	1276	1.35
16	A'	1210	1160	3.80
17	A'	1095	1049	0.19
18	A'	980	939	11.87
19	A'	902	865	1.16
20	A'	631	605	6.37
21	A'	405	388	3.80
22	A'	228	219	0.17
23	A"	3071	2944	9.91
24	A"	1544	1480	10.43
25	A"	1099	1053	0.32
26	A"	1075	1030	16.28
27	A"	1042	999	0.01
28	A"	996	954	65.65
29	A"	820	786	9.73
30	A"	653	626	42.93
31	A"	354	340	0.42
32	A"	141	135	0.21
33	A"	83i	80i	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	0.128	0.000
C2	1.096	-0.225	0.000
C3	0.000	0.750	0.000
C4	-1.310	0.472	0.000
C5	-1.943	-0.898	0.000
H6	2.684	1.173	0.000
H7	3.181	-0.607	0.000
H8	0.833	-1.279	0.000
H9	0.310	1.793	0.000
H10	-2.010	1.303	0.000
H11	-1.202	-1.700	0.000
H12	-2.581	-1.021	0.883
H13	-2.581	-1.021	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3359	2.4643	3.7100	4.4477	1.0866	1.0834	2.0947	2.6600	4.5493	4.0259	5.1730	5.1730
C2	1.3359		1.4670	2.5045	3.1129	2.1153	2.1192	1.0863	2.1660	3.4620	2.7311	3.8649	3.8649
C3	2.4643	1.4670		1.3388	2.5480	2.7170	3.4579	2.1931	1.0885	2.0851	2.7291	3.2526	3.2526
C4	3.7100	2.5045	1.3388		1.5094	4.0545	4.6179	2.7665	2.0906	1.0873	2.1743	2.1506	2.1506
C5	4.4477	3.1129	2.5480	1.5094		5.0693	5.1320	2.8017	3.5104	2.2022	1.0914	1.0967	1.0967
H6	1.0866	2.1153	2.7170	4.0545	5.0693		1.8474	3.0720	2.4535	4.6963	4.8327	5.7719	5.7719
H7	1.0834	2.1192	3.4579	4.6179	5.1320	1.8474		2.4423	3.7416	5.5312	4.5173	5.8440	5.8440
H8	2.0947	1.0863	2.1931	2.7665	2.8017	3.0720	2.4423		3.1163	3.8404	2.0782	3.5359	3.5359
H9	2.6600	2.1660	1.0885	2.0906	3.5104	2.4535	3.7416	3.1163		2.3721	3.8068	4.1305	4.1305
H10	4.5493	3.4620	2.0851	1.0873	2.2022	4.6963	5.5312	3.8404	2.3721		3.1096	2.5505	2.5505
H11	4.0259	2.7311	2.7291	2.1743	1.0914	4.8327	4.5173	2.0782	3.8068	3.1096		1.7729	1.7729
H12	5.1730	3.8649	3.2526	2.1506	1.0967	5.7719	5.8440	3.5359	4.1305	2.5505	1.7729		1.7667
H13	5.1730	3.8649	3.2526	2.1506	1.0967	5.7719	5.8440	3.5359	4.1305	2.5505	1.7729	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.020	C1	C2	H8	119.365
C2	C1	H6	121.324	C2	C1	H7	121.963
C2	C3	C4	126.347	C2	C3	H9	115.090
C3	C2	H8	117.615	C3	C4	C5	126.817
C3	C4	H10	118.145	C4	C3	H9	118.563
C4	C5	H11	112.447	C4	C5	H12	110.219
C4	C5	H13	110.219	C5	C4	H10	115.038
H6	C1	H7	116.713	H11	C5	H12	108.240
H11	C5	H13	108.240	H12	C5	H13	107.312

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

using model chemistry: M06-2X/3-21G

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	-0.386
2	C	-0.232
3	C	-0.205
4	C	-0.195
5	C	-0.622
6	H	0.194
7	H	0.200
8	H	0.206
9	H	0.200
10	H	0.202
11	H	0.207
12	H	0.216
13	H	0.216

	x	y	z	Total
	-0.414	-0.192	0.000	0.457
CHELPG
AIM
ESP

	x	y	z
x	13.076	0.811	0.000
y	0.811	6.615	0.000
z	0.000	0.000	3.118

<r²>	155.354
(<r²>)^1/2	12.464

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

using model chemistry: M06-2X/3-21G

States and conformations

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