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	hartrees
Energy at 0K	-194.203650
Energy at 298.15K	-194.211006
HF Energy	-194.203650
Nuclear repulsion energy	155.984189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3135	7.07
2	A'	3099	3053	29.26
3	A'	3087	3041	1.65
4	A'	3082	3035	9.04
5	A'	3078	3032	3.24
6	A'	3069	3023	1.16
7	A'	2969	2924	18.87
8	A'	1697	1671	16.83
9	A'	1640	1615	5.52
10	A'	1427	1406	8.23
11	A'	1408	1387	26.98
12	A'	1354	1333	5.18
13	A'	1330	1310	6.22
14	A'	1258	1239	0.93
15	A'	1236	1218	2.78
16	A'	1162	1144	1.98
17	A'	1031	1016	0.51
18	A'	951	936	21.47
19	A'	893	880	2.92
20	A'	601	592	7.09
21	A'	379	373	4.70
22	A'	218	215	0.21
23	A"	3029	2984	6.37
24	A"	1408	1387	11.20
25	A"	1004	988	1.59
26	A"	995	980	15.98
27	A"	946	932	1.16
28	A"	881	868	59.90
29	A"	777	765	5.59
30	A"	624	614	35.49
31	A"	347	342	0.38
32	A"	163	161	0.01
33	A"	128	126	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.380	0.145	0.000
C2	1.082	-0.204	0.000
C3	0.000	0.744	0.000
C4	-1.316	0.449	0.000
C5	-1.920	-0.903	0.000
H6	2.679	1.201	0.000
H7	3.179	-0.602	0.000
H8	0.822	-1.272	0.000
H9	0.295	1.804	0.000
H10	-2.024	1.290	0.000
H11	-1.168	-1.709	0.000
H12	-2.569	-1.048	0.883
H13	-2.569	-1.048	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3438	2.4539	3.7082	4.4251	1.0974	1.0940	2.1055	2.6638	4.5496	4.0033	5.1662	5.1662
C2	1.3438		1.4383	2.4850	3.0818	2.1267	2.1350	1.0996	2.1559	3.4457	2.7075	3.8497	3.8497
C3	2.4539	1.4383		1.3489	2.5296	2.7175	3.4525	2.1776	1.0999	2.0958	2.7175	3.2542	3.2542
C4	3.7082	2.4850	1.3489		1.4806	4.0652	4.6165	2.7448	2.1054	1.0989	2.1631	2.1422	2.1422
C5	4.4251	3.0818	2.5296	1.4806		5.0569	5.1078	2.7665	3.4976	2.1953	1.1018	1.1057	1.1057
H6	1.0974	2.1267	2.7175	4.0652	5.0569		1.8705	3.0923	2.4586	4.7034	4.8239	5.7771	5.7771
H7	1.0940	2.1350	3.4525	4.6165	5.1078	1.8705		2.4506	3.7554	5.5360	4.4866	5.8328	5.8328
H8	2.1055	1.0996	2.1776	2.7448	2.7665	3.0923	2.4506		3.1207	3.8290	2.0381	3.5115	3.5115
H9	2.6638	2.1559	1.0999	2.1054	3.4976	2.4586	3.7554	3.1207		2.3753	3.8058	4.1369	4.1369
H10	4.5496	3.4457	2.0958	1.0989	2.1953	4.7034	5.5360	3.8290	2.3753		3.1185	2.5574	2.5574
H11	4.0033	2.7075	2.7175	2.1631	1.1018	4.8239	4.4866	2.0381	3.8058	3.1185		1.7831	1.7831
H12	5.1662	3.8497	3.2542	2.1422	1.1057	5.7771	5.8328	3.5115	4.1369	2.5574	1.7831		1.7666
H13	5.1662	3.8497	3.2542	2.1422	1.1057	5.7771	5.8328	3.5115	4.1369	2.5574	1.7831	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.747	C1	C2	H8	118.682
C2	C1	H6	120.858	C2	C1	H7	121.942
C2	C3	C4	126.125	C2	C3	H9	115.646
C3	C2	H8	117.571	C3	C4	C5	126.706
C3	C4	H10	117.425	C4	C3	H9	118.229
C4	C5	H11	112.965	C4	C5	H12	111.014
C4	C5	H13	111.014	C5	C4	H10	115.868
H6	C1	H7	117.200	H11	C5	H12	107.747
H11	C5	H13	107.747	H12	C5	H13	106.037

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

using model chemistry: LSDA/6-31+G**

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	-0.477
2	C	0.078
3	C	-0.130
4	C	-0.054
5	C	-0.751
6	H	0.160
7	H	0.163
8	H	0.135
9	H	0.144
10	H	0.156
11	H	0.174
12	H	0.201
13	H	0.201

	x	y	z	Total
	-0.676	-0.279	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	16.170	0.861	0.000
y	0.861	8.368	0.000
z	0.000	0.000	6.322

<r²>	154.828
(<r²>)^1/2	12.443

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

using model chemistry: LSDA/6-31+G**

States and conformations

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