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	hartrees
Energy at 0K	-195.016587
Energy at 298.15K	-195.024133
HF Energy	-195.016587
Nuclear repulsion energy	155.438270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3140	19.40
2	A'	3206	3065	43.62
3	A'	3198	3057	11.14
4	A'	3186	3046	8.20
5	A'	3177	3037	6.10
6	A'	3164	3025	3.21
7	A'	3054	2919	30.01
8	A'	1761	1683	10.00
9	A'	1698	1623	2.44
10	A'	1536	1468	10.40
11	A'	1512	1445	13.21
12	A'	1465	1400	9.02
13	A'	1440	1376	0.43
14	A'	1362	1302	0.46
15	A'	1333	1275	1.53
16	A'	1228	1174	2.80
17	A'	1098	1049	0.19
18	A'	1001	957	14.59
19	A'	921	881	1.71
20	A'	637	609	6.28
21	A'	399	381	4.00
22	A'	224	214	0.21
23	A"	3115	2977	20.22
24	A"	1527	1460	11.25
25	A"	1097	1049	0.02
26	A"	1065	1018	13.77
27	A"	1027	982	0.24
28	A"	974	931	72.81
29	A"	827	790	10.31
30	A"	661	632	34.97
31	A"	367	351	0.16
32	A"	144	138	0.01
33	A"	120	115	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.396	0.150	0.000
C2	1.102	-0.209	0.000
C3	0.000	0.740	0.000
C4	-1.316	0.451	0.000
C5	-1.950	-0.905	0.000
H6	2.696	1.195	0.000
H7	3.195	-0.584	0.000
H8	0.853	-1.269	0.000
H9	0.291	1.790	0.000
H10	-2.015	1.287	0.000
H11	-1.220	-1.718	0.000
H12	-2.594	-1.034	0.880
H13	-2.594	-1.034	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3434	2.4678	3.7247	4.4724	1.0872	1.0846	2.0961	2.6685	4.5555	4.0700	5.2033	5.2033
C2	1.3434		1.4544	2.5065	3.1300	2.1247	2.1265	1.0882	2.1575	3.4572	2.7688	3.8872	3.8872
C3	2.4678	1.4544		1.3479	2.5514	2.7342	3.4584	2.1826	1.0896	2.0880	2.7443	3.2634	3.2634
C4	3.7247	2.5065	1.3479		1.4964	4.0810	4.6284	2.7681	2.0927	1.0894	2.1707	2.1471	2.1471
C5	4.4724	3.1300	2.5514	1.4964		5.0987	5.1550	2.8266	3.5054	2.1922	1.0927	1.0980	1.0980
H6	1.0872	2.1247	2.7342	4.0810	5.0987		1.8473	3.0768	2.4774	4.7124	4.8807	5.8073	5.8073
H7	1.0846	2.1265	3.4584	4.6284	5.1550	1.8473		2.4401	3.7506	5.5357	4.5583	5.8725	5.8725
H8	2.0961	1.0882	2.1826	2.7681	2.8266	3.0768	2.4401		3.1101	3.8413	2.1211	3.5651	3.5651
H9	2.6685	2.1575	1.0896	2.0927	3.5054	2.4774	3.7506	3.1101		2.3611	3.8198	4.1320	4.1320
H10	4.5555	3.4572	2.0880	1.0894	2.1922	4.7124	5.5357	3.8413	2.3611		3.1077	2.5480	2.5480
H11	4.0700	2.7688	2.7443	2.1707	1.0927	4.8807	4.5583	2.1211	3.8198	3.1077		1.7691	1.7691
H12	5.2033	3.8872	3.2634	2.1471	1.0980	5.8073	5.8725	3.5651	4.1320	2.5480	1.7691		1.7602
H13	5.2033	3.8872	3.2634	2.1471	1.0980	5.8073	5.8725	3.5651	4.1320	2.5480	1.7691	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.730	C1	C2	H8	118.720
C2	C1	H6	121.527	C2	C1	H7	121.926
C2	C3	C4	126.831	C2	C3	H9	115.251
C3	C2	H8	117.551	C3	C4	C5	127.461
C3	C4	H10	117.501	C4	C3	H9	117.917
C4	C5	H11	113.023	C4	C5	H12	110.770
C4	C5	H13	110.770	C5	C4	H10	115.038
H6	C1	H7	116.547	H11	C5	H12	107.719
H11	C5	H13	107.719	H12	C5	H13	106.561

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	-0.376
2	C	-0.103
3	C	-0.151
4	C	-0.146
5	C	-0.546
6	H	0.157
7	H	0.158
8	H	0.158
9	H	0.154
10	H	0.156
11	H	0.174
12	H	0.182
13	H	0.182

	x	y	z	Total
	-0.526	-0.224	0.000	0.571
CHELPG
AIM
ESP

	x	y	z
x	14.116	0.879	0.000
y	0.879	7.036	0.000
z	0.000	0.000	3.585

<r²>	156.162
(<r²>)^1/2	12.496

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)-)