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	hartrees
Energy at 0K	-194.530919
Energy at 298.15K	-194.538464
HF Energy	-193.956033
Nuclear repulsion energy	155.940125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3106	18.37
2	A'	3298	3053	15.76
3	A'	3279	3036	33.67
4	A'	3268	3026	7.03
5	A'	3259	3018	9.59
6	A'	3249	3008	2.13
7	A'	3151	2917	27.56
8	A'	1849	1712	5.98
9	A'	1770	1639	1.56
10	A'	1587	1469	6.25
11	A'	1555	1440	9.75
12	A'	1515	1402	2.99
13	A'	1473	1363	1.39
14	A'	1397	1293	1.39
15	A'	1361	1260	1.02
16	A'	1253	1160	1.05
17	A'	1122	1038	0.03
18	A'	1013	938	8.31
19	A'	937	867	0.97
20	A'	640	592	4.82
21	A'	404	374	3.75
22	A'	233	216	0.32
23	A"	3206	2968	23.46
24	A"	1576	1459	6.22
25	A"	1130	1046	1.18
26	A"	1083	1003	14.38
27	A"	1041	964	1.82
28	A"	992	918	47.95
29	A"	842	780	9.38
30	A"	668	618	26.42
31	A"	374	346	0.19
32	A"	124	115	0.04
33	A"	109	101	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	2.386	0.145	0.000
C2	1.106	-0.221	0.000
C3	0.000	0.737	0.000
C4	-1.304	0.456	0.000
C5	-1.955	-0.895	0.000
H6	2.679	1.187	0.000
H7	3.185	-0.581	0.000
H8	0.865	-1.275	0.000
H9	0.295	1.780	0.000
H10	-1.993	1.293	0.000
H11	-1.238	-1.711	0.000
H12	-2.594	-1.010	0.877
H13	-2.594	-1.010	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3308	2.4579	3.7031	4.4639	1.0819	1.0801	2.0811	2.6542	4.5268	4.0718	5.1871	5.1871
C2	1.3308		1.4631	2.5038	3.1349	2.1107	2.1097	1.0818	2.1592	3.4494	2.7781	3.8843	3.8843
C3	2.4579	1.4631		1.3342	2.5466	2.7169	3.4468	2.1901	1.0842	2.0694	2.7431	3.2482	3.2482
C4	3.7031	2.5038	1.3342		1.4995	4.0501	4.6075	2.7754	2.0762	1.0840	2.1679	2.1405	2.1405
C5	4.4639	3.1349	2.5466	1.4995		5.0806	5.1498	2.8459	3.4954	2.1881	1.0864	1.0912	1.0912
H6	1.0819	2.1107	2.7169	4.0501	5.0806		1.8387	3.0583	2.4573	4.6738	4.8728	5.7799	5.7799
H7	1.0801	2.1097	3.4468	4.6075	5.1498	1.8387		2.4216	3.7321	5.5069	4.5652	5.8614	5.8614
H8	2.0811	1.0818	2.1901	2.7754	2.8459	3.0583	2.4216		3.1081	3.8425	2.1479	3.5788	3.5788
H9	2.6542	2.1592	1.0842	2.0762	3.4954	2.4573	3.7321	3.1081		2.3393	3.8129	4.1110	4.1110
H10	4.5268	3.4494	2.0694	1.0840	2.1881	4.6738	5.5069	3.8425	2.3393		3.0973	2.5362	2.5362
H11	4.0718	2.7781	2.7431	2.1679	1.0864	4.8728	4.5652	2.1479	3.8129	3.0973		1.7608	1.7608
H12	5.1871	3.8843	3.2482	2.1405	1.0912	5.7799	5.8614	3.5788	4.1110	2.5362	1.7608		1.7537
H13	5.1871	3.8843	3.2482	2.1405	1.0912	5.7799	5.8614	3.5788	4.1110	2.5362	1.7608	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.158	C1	C2	H8	118.855
C2	C1	H6	121.713	C2	C1	H7	121.763
C2	C3	C4	126.976	C2	C3	H9	115.099
C3	C2	H8	117.987	C3	C4	C5	127.882
C3	C4	H10	117.309	C4	C3	H9	117.925
C4	C5	H11	112.966	C4	C5	H12	110.438
C4	C5	H13	110.438	C5	C4	H10	114.809
H6	C1	H7	116.523	H11	C5	H12	107.913
H11	C5	H13	107.913	H12	C5	H13	106.944

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

using model chemistry: CISD/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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All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: CISD/6-31G*

States and conformations

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