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	hartrees
Energy at 0K	-195.028281
Energy at 298.15K	-195.035602
HF Energy	-195.028281
Nuclear repulsion energy	154.603513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3127	16.28
2	A'	3100	3049	44.56
3	A'	3096	3045	12.45
4	A'	3090	3039	8.83
5	A'	3079	3028	6.71
6	A'	3067	3017	1.08
7	A'	2969	2920	28.45
8	A'	1678	1650	9.77
9	A'	1630	1603	1.85
10	A'	1471	1447	7.64
11	A'	1444	1420	12.49
12	A'	1392	1369	3.39
13	A'	1366	1343	2.00
14	A'	1291	1270	0.99
15	A'	1265	1245	1.43
16	A'	1172	1153	1.94
17	A'	1041	1024	0.08
18	A'	954	938	14.44
19	A'	884	869	2.72
20	A'	603	593	5.59
21	A'	378	372	3.97
22	A'	215	211	0.23
23	A"	3016	2967	18.52
24	A"	1460	1436	6.94
25	A"	1029	1012	1.15
26	A"	1006	990	11.26
27	A"	950	934	2.02
28	A"	873	859	42.93
29	A"	781	768	6.37
30	A"	624	614	22.95
31	A"	345	339	0.04
32	A"	153	150	0.01
33	A"	125	123	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.413	0.162	0.000
C2	1.113	-0.208	0.000
C3	0.000	0.740	0.000
C4	-1.323	0.446	0.000
C5	-1.968	-0.913	0.000
H6	2.711	1.216	0.000
H7	3.223	-0.574	0.000
H8	0.863	-1.276	0.000
H9	0.297	1.797	0.000
H10	-2.030	1.288	0.000
H11	-1.237	-1.736	0.000
H12	-2.617	-1.036	0.886
H13	-2.617	-1.036	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3514	2.4810	3.7469	4.5105	1.0964	1.0944	2.1141	2.6741	4.5831	4.1131	5.2458	5.2458
C2	1.3514		1.4619	2.5227	3.1604	2.1413	2.1418	1.0971	2.1650	3.4806	2.8024	3.9222	3.9222
C3	2.4810	1.4619		1.3555	2.5701	2.7530	3.4806	2.1931	1.0985	2.1025	2.7673	3.2843	3.2843
C4	3.7469	2.5227	1.3555		1.5049	4.1076	4.6596	2.7836	2.1097	1.0985	2.1842	2.1576	2.1576
C5	4.5105	3.1604	2.5701	1.5049		5.1412	5.2021	2.8540	3.5324	2.2019	1.1006	1.1053	1.1053
H6	1.0964	2.1413	2.7530	4.1076	5.1412		1.8621	3.1035	2.4830	4.7418	4.9298	5.8525	5.8525
H7	1.0944	2.1418	3.4806	4.6596	5.2021	1.8621		2.4625	3.7661	5.5732	4.6086	5.9253	5.9253
H8	2.1141	1.0971	2.1931	2.7836	2.8540	3.1035	2.4625		3.1254	3.8656	2.1492	3.5994	3.5994
H9	2.6741	2.1650	1.0985	2.1097	3.5324	2.4830	3.7661	3.1254		2.3823	3.8517	4.1598	4.1598
H10	4.5831	3.4806	2.1025	1.0985	2.2019	4.7418	5.5732	3.8656	2.3823		3.1259	2.5547	2.5547
H11	4.1131	2.8024	2.7673	2.1842	1.1006	4.9298	4.6086	2.1492	3.8517	3.1259		1.7838	1.7838
H12	5.2458	3.9222	3.2843	2.1576	1.1053	5.8525	5.9253	3.5994	4.1598	2.5547	1.7838		1.7719
H13	5.2458	3.9222	3.2843	2.1576	1.1053	5.8525	5.9253	3.5994	4.1598	2.5547	1.7838	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.695	C1	C2	H8	119.044
C2	C1	H6	121.687	C2	C1	H7	121.898
C2	C3	C4	127.080	C2	C3	H9	114.726
C3	C2	H8	117.260	C3	C4	C5	127.852
C3	C4	H10	117.536	C4	C3	H9	118.193
C4	C5	H11	113.003	C4	C5	H12	110.578
C4	C5	H13	110.578	C5	C4	H10	114.611
H6	C1	H7	116.415	H11	C5	H12	107.930
H11	C5	H13	107.930	H12	C5	H13	106.562

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

using model chemistry: PBEPBEultrafine/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	-0.374
2	C	-0.067
3	C	-0.122
4	C	-0.120
5	C	-0.533
6	H	0.149
7	H	0.151
8	H	0.132
9	H	0.128
10	H	0.137
11	H	0.170
12	H	0.175
13	H	0.175

	x	y	z
x	14.664	0.848	-0.002
y	0.848	7.468	-0.001
z	-0.002	-0.001	3.875

<r²>	157.714
(<r²>)^1/2	12.558

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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