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	hartrees
Energy at 0K	-192.879423
Energy at 298.15K	-192.886593
HF Energy	-192.879423
Nuclear repulsion energy	154.311361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3160	0.06
2	A'	3515	3111	0.46
3	A'	3475	3075	2.78
4	A'	3468	3069	0.57
5	A'	3445	3049	19.88
6	A'	3414	3021	37.70
7	A'	3318	2937	0.57
8	A'	1858	1645	5.98
9	A'	1812	1604	1.35
10	A'	1677	1484	7.40
11	A'	1592	1409	4.18
12	A'	1570	1390	5.28
13	A'	1505	1332	2.25
14	A'	1409	1247	2.36
15	A'	1365	1208	0.28
16	A'	1263	1118	2.84
17	A'	1134	1003	0.54
18	A'	1035	916	6.94
19	A'	953	843	0.25
20	A'	643	569	5.12
21	A'	399	353	2.90
22	A'	222	196	0.17
23	A"	3462	3064	0.24
24	A"	1671	1479	4.98
25	A"	1152	1019	0.26
26	A"	1120	992	7.28
27	A"	1067	944	0.91
28	A"	983	870	21.20
29	A"	842	745	5.00
30	A"	675	597	14.77
31	A"	370	327	0.08
32	A"	136	120	0.00
33	A"	112	99	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.407	0.128	0.000
C2	1.111	-0.223	0.000
C3	0.000	0.754	0.000
C4	-1.318	0.473	0.000
C5	-1.967	-0.903	0.000
H6	2.720	1.178	0.000
H7	3.208	-0.620	0.000
H8	0.842	-1.288	0.000
H9	0.307	1.809	0.000
H10	-2.026	1.315	0.000
H11	-1.225	-1.712	0.000
H12	-2.611	-1.023	0.887
H13	-2.611	-1.023	-0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3427	2.4872	3.7414	4.4940	1.0958	1.0952	2.1100	2.6902	4.5892	4.0712	5.2240	5.2240
C2	1.3427		1.4796	2.5272	3.1523	2.1337	2.1338	1.0980	2.1856	3.4938	2.7699	3.9088	3.9088
C3	2.4872	1.4796		1.3481	2.5721	2.7531	3.4894	2.2089	1.0988	2.1022	2.7531	3.2803	3.2803
C4	3.7414	2.5272	1.3481		1.5213	4.0998	4.6561	2.7875	2.1041	1.0997	2.1865	2.1667	2.1667
C5	4.4940	3.1523	2.5721	1.5213		5.1286	5.1826	2.8358	3.5394	2.2187	1.0974	1.1028	1.1028
H6	1.0958	2.1337	2.7531	4.0998	5.1286		1.8622	3.0994	2.4946	4.7483	4.8902	5.8353	5.8353
H7	1.0952	2.1338	3.4894	4.6561	5.1826	1.8622		2.4579	3.7832	5.5797	4.5652	5.8996	5.8996
H8	2.1100	1.0980	2.2089	2.7875	2.8358	3.0994	2.4579		3.1430	3.8733	2.1104	3.5753	3.5753
H9	2.6902	2.1856	1.0988	2.1041	3.5394	2.4946	3.7832	3.1430		2.3847	3.8395	4.1617	4.1617
H10	4.5892	3.4938	2.1022	1.0997	2.2187	4.7483	5.5797	3.8733	2.3847		3.1306	2.5677	2.5677
H11	4.0712	2.7699	2.7531	2.1865	1.0974	4.8902	4.5652	2.1104	3.8395	3.1306		1.7840	1.7840
H12	5.2240	3.9088	3.2803	2.1667	1.1028	5.8353	5.8996	3.5753	4.1617	2.5677	1.7840		1.7748
H13	5.2240	3.9088	3.2803	2.1667	1.1028	5.8353	5.8996	3.5753	4.1617	2.5677	1.7840	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.512	C1	C2	H8	119.313
C2	C1	H6	121.767	C2	C1	H7	121.823
C2	C3	C4	126.632	C2	C3	H9	115.115
C3	C2	H8	117.175	C3	C4	C5	127.273
C3	C4	H10	118.014	C4	C3	H9	118.253
C4	C5	H11	112.211	C4	C5	H12	110.300
C4	C5	H13	110.300	C5	C4	H10	114.713
H6	C1	H7	116.411	H11	C5	H12	108.354
H11	C5	H13	108.354	H12	C5	H13	107.160

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

using model chemistry: B3PW91/STO-3G

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	-0.165
2	C	-0.085
3	C	-0.093
4	C	-0.073
5	C	-0.238
6	H	0.079
7	H	0.080
8	H	0.080
9	H	0.079
10	H	0.077
11	H	0.084
12	H	0.087
13	H	0.087

	x	y	z	Total
	-0.361	-0.161	0.000	0.395
CHELPG
AIM
ESP

	x	y	z
x	9.124	0.521	0.000
y	0.521	4.017	0.000
z	0.000	0.000	1.534

<r²>	156.583
(<r²>)^1/2	12.513

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

using model chemistry: B3PW91/STO-3G

States and conformations

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