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	hartrees
Energy at 0K	-194.706517
Energy at 298.15K	-194.713909
HF Energy	-193.971755
Nuclear repulsion energy	154.263011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3131	14.42
2	A'	3211	3072	15.67
3	A'	3195	3057	26.54
4	A'	3178	3041	9.09
5	A'	3175	3037	6.93
6	A'	3166	3029	0.63
7	A'	3065	2932	27.06
8	A'	1766	1690	3.15
9	A'	1690	1617	1.38
10	A'	1495	1430	4.06
11	A'	1478	1414	10.27
12	A'	1428	1366	1.32
13	A'	1396	1336	1.43
14	A'	1323	1265	1.67
15	A'	1289	1233	0.80
16	A'	1194	1143	0.53
17	A'	1065	1019	0.08
18	A'	974	932	6.87
19	A'	904	865	1.08
20	A'	613	586	3.85
21	A'	386	370	2.63
22	A'	221	212	0.18
23	A"	3130	2994	19.54
24	A"	1484	1419	5.36
25	A"	1062	1016	1.43
26	A"	1030	985	12.57
27	A"	984	941	3.35
28	A"	931	890	32.09
29	A"	797	763	8.19
30	A"	635	608	21.89
31	A"	353	338	0.13
32	A"	122	117	0.00
33	A"	109	104	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.410	0.149	0.000
C2	1.112	-0.222	0.000
C3	0.000	0.746	0.000
C4	-1.323	0.459	0.000
C5	-1.966	-0.907	0.000
H6	2.701	1.207	0.000
H7	3.217	-0.592	0.000
H8	0.867	-1.291	0.000
H9	0.297	1.804	0.000
H10	-2.021	1.308	0.000
H11	-1.232	-1.727	0.000
H12	-2.614	-1.028	0.889
H13	-2.614	-1.028	-0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3503	2.4832	3.7457	4.5022	1.0974	1.0953	2.1108	2.6848	4.5805	4.0968	5.2360	5.2360
C2	1.3503		1.4742	2.5279	3.1536	2.1374	2.1375	1.0968	2.1841	3.4866	2.7853	3.9140	3.9140
C3	2.4832	1.4742		1.3533	2.5690	2.7404	3.4843	2.2139	1.0990	2.0978	2.7632	3.2818	3.2818
C4	3.7457	2.5279	1.3533		1.5103	4.0928	4.6597	2.8029	2.1050	1.0993	2.1885	2.1610	2.1610
C5	4.5022	3.1536	2.5690	1.5103		5.1242	5.1931	2.8591	3.5317	2.2156	1.1015	1.1061	1.1061
H6	1.0974	2.1374	2.7404	4.0928	5.1242		1.8711	3.0993	2.4779	4.7236	4.9070	5.8341	5.8341
H7	1.0953	2.1375	3.4843	4.6597	5.1931	1.8711		2.4522	3.7777	5.5721	4.5914	5.9143	5.9143
H8	2.1108	1.0968	2.2139	2.8029	2.8591	3.0993	2.4522		3.1475	3.8853	2.1433	3.6017	3.6017
H9	2.6848	2.1841	1.0990	2.1050	3.5317	2.4779	3.7777	3.1475		2.3703	3.8483	4.1575	4.1575
H10	4.5805	3.4866	2.0978	1.0993	2.2156	4.7236	5.5721	3.8853	2.3703		3.1365	2.5691	2.5691
H11	4.0968	2.7853	2.7632	2.1885	1.1015	4.9070	4.5914	2.1433	3.8483	3.1365		1.7856	1.7856
H12	5.2360	3.9140	3.2818	2.1610	1.1061	5.8341	5.9143	3.6017	4.1575	2.5691	1.7856		1.7774
H13	5.2360	3.9140	3.2818	2.1610	1.1061	5.8341	5.9143	3.6017	4.1575	2.5691	1.7856	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.017	C1	C2	H8	118.847
C2	C1	H6	121.323	C2	C1	H7	121.514
C2	C3	C4	126.713	C2	C3	H9	115.385
C3	C2	H8	118.136	C3	C4	C5	127.477
C3	C4	H10	117.215	C4	C3	H9	117.902
C4	C5	H11	112.916	C4	C5	H12	110.418
C4	C5	H13	110.418	C5	C4	H10	115.309
H6	C1	H7	117.163	H11	C5	H12	107.972
H11	C5	H13	107.972	H12	C5	H13	106.919

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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