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	hartrees
Energy at 0K	-195.327005
Energy at 298.15K	-195.334495
HF Energy	-195.327005
Nuclear repulsion energy	156.339462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3116	12.09
2	A'	3180	3050	28.05
3	A'	3172	3043	10.20
4	A'	3156	3028	8.49
5	A'	3154	3025	3.99
6	A'	3140	3012	3.09
7	A'	3042	2918	24.93
8	A'	1736	1665	12.54
9	A'	1678	1610	4.12
10	A'	1491	1430	6.33
11	A'	1473	1413	17.87
12	A'	1418	1360	2.82
13	A'	1396	1339	2.04
14	A'	1325	1271	0.76
15	A'	1291	1238	2.11
16	A'	1197	1148	1.22
17	A'	1065	1022	0.09
18	A'	972	933	13.87
19	A'	904	868	3.38
20	A'	619	593	5.43
21	A'	388	372	4.49
22	A'	216	207	0.26
23	A"	3089	2963	14.98
24	A"	1479	1419	6.92
25	A"	1062	1018	0.52
26	A"	1049	1006	14.97
27	A"	1003	962	0.69
28	A"	945	906	47.66
29	A"	813	780	6.38
30	A"	649	623	28.52
31	A"	364	349	0.30
32	A"	146	140	0.00
33	A"	120	115	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	2.381	0.146	0.000
C2	1.096	-0.210	0.000
C3	0.000	0.737	0.000
C4	-1.305	0.450	0.000
C5	-1.940	-0.898	0.000
H6	2.677	1.188	0.000
H7	3.173	-0.590	0.000
H8	0.852	-1.266	0.000
H9	0.288	1.783	0.000
H10	-1.996	1.286	0.000
H11	-1.217	-1.711	0.000
H12	-2.583	-1.020	0.875
H13	-2.583	-1.020	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3323	2.4527	3.6983	4.4447	1.0834	1.0810	2.0809	2.6573	4.5230	4.0486	5.1731	5.1731
C2	1.3323		1.4483	2.4906	3.1134	2.1096	2.1106	1.0840	2.1508	3.4356	2.7581	3.8680	3.8680
C3	2.4527	1.4483		1.3365	2.5368	2.7145	3.4387	2.1758	1.0855	2.0707	2.7334	3.2439	3.2439
C4	3.6983	2.4906	1.3365		1.4895	4.0498	4.5969	2.7556	2.0776	1.0852	2.1620	2.1348	2.1348
C5	4.4447	3.1134	2.5368	1.4895		5.0660	5.1217	2.8155	3.4859	2.1851	1.0874	1.0929	1.0929
H6	1.0834	2.1096	2.7145	4.0498	5.0660		1.8457	3.0580	2.4621	4.6741	4.8545	5.7710	5.7710
H7	1.0810	2.1106	3.4387	4.5969	5.1217	1.8457		2.4175	3.7356	5.4989	4.5307	5.8377	5.8377
H8	2.0809	1.0840	2.1758	2.7556	2.8155	3.0580	2.4175		3.1007	3.8239	2.1162	3.5528	3.5528
H9	2.6573	2.1508	1.0855	2.0776	3.4859	2.4621	3.7356	3.1007		2.3375	3.8044	4.1066	4.1066
H10	4.5230	3.4356	2.0707	1.0852	2.1851	4.6741	5.4989	3.8239	2.3375		3.0966	2.5352	2.5352
H11	4.0486	2.7581	2.7334	2.1620	1.0874	4.8545	4.5307	2.1162	3.8044	3.0966		1.7631	1.7631
H12	5.1731	3.8680	3.2439	2.1348	1.0929	5.7710	5.8377	3.5528	4.1066	2.5352	1.7631		1.7502
H13	5.1731	3.8680	3.2439	2.1348	1.0929	5.7710	5.8377	3.5528	4.1066	2.5352	1.7631	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.730	C1	C2	H8	118.534
C2	C1	H6	121.338	C2	C1	H7	121.641
C2	C3	C4	126.799	C2	C3	H9	115.429
C3	C2	H8	117.735	C3	C4	C5	127.621
C3	C4	H10	117.151	C4	C3	H9	117.772
C4	C5	H11	113.144	C4	C5	H12	110.575
C4	C5	H13	110.575	C5	C4	H10	115.228
H6	C1	H7	117.021	H11	C5	H12	107.933
H11	C5	H13	107.933	H12	C5	H13	106.404

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.261
2	C	-0.063
3	C	-0.090
4	C	-0.126
5	C	-0.236
6	H	0.098
7	H	0.105
8	H	0.104
9	H	0.096
10	H	0.101
11	H	0.085
12	H	0.094
13	H	0.094

	x	y	z	Total
	-0.533	-0.242	0.000	0.586
CHELPG
AIM
ESP

	x	y	z
x	15.175	0.905	0.000
y	0.905	8.038	0.000
z	0.000	0.000	5.484

<r²>	154.751
(<r²>)^1/2	12.440

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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