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	hartrees
Energy at 0K	-195.323238
Energy at 298.15K	-195.330715
HF Energy	-195.323238
Nuclear repulsion energy	156.200908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3104	11.75
2	A'	3185	3038	29.49
3	A'	3176	3030	10.40
4	A'	3161	3016	7.71
5	A'	3159	3014	3.97
6	A'	3146	3001	3.22
7	A'	3047	2907	24.76
8	A'	1736	1657	13.07
9	A'	1679	1602	5.15
10	A'	1494	1426	7.48
11	A'	1476	1408	17.61
12	A'	1423	1357	3.52
13	A'	1399	1335	2.09
14	A'	1328	1267	0.69
15	A'	1296	1236	2.32
16	A'	1198	1143	1.61
17	A'	1068	1019	0.04
18	A'	974	929	13.83
19	A'	905	863	3.02
20	A'	621	592	5.63
21	A'	390	372	4.38
22	A'	217	207	0.23
23	A"	3097	2954	14.93
24	A"	1484	1416	8.88
25	A"	1064	1015	1.16
26	A"	1047	998	15.11
27	A"	1001	955	0.81
28	A"	944	900	54.30
29	A"	810	773	7.14
30	A"	648	618	32.37
31	A"	363	346	0.37
32	A"	143	136	0.00
33	A"	117	111	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	2.383	0.145	0.000
C2	1.098	-0.210	0.000
C3	0.000	0.737	0.000
C4	-1.306	0.450	0.000
C5	-1.942	-0.898	0.000
H6	2.682	1.188	0.000
H7	3.175	-0.591	0.000
H8	0.852	-1.266	0.000
H9	0.288	1.785	0.000
H10	-1.998	1.287	0.000
H11	-1.219	-1.712	0.000
H12	-2.585	-1.020	0.876
H13	-2.585	-1.020	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3335	2.4553	3.7017	4.4492	1.0845	1.0821	2.0827	2.6605	4.5275	4.0530	5.1775	5.1775
C2	1.3335		1.4495	2.4926	3.1167	2.1126	2.1126	1.0851	2.1527	3.4387	2.7615	3.8712	3.8712
C3	2.4553	1.4495		1.3376	2.5391	2.7194	3.4421	2.1773	1.0866	2.0726	2.7361	3.2462	3.2462
C4	3.7017	2.4926	1.3376		1.4905	4.0559	4.6010	2.7575	2.0794	1.0864	2.1637	2.1361	2.1361
C5	4.4492	3.1167	2.5391	1.4905		5.0728	5.1266	2.8182	3.4889	2.1863	1.0885	1.0937	1.0937
H6	1.0845	2.1126	2.7194	4.0559	5.0728		1.8465	3.0615	2.4675	4.6812	4.8610	5.7777	5.7777
H7	1.0821	2.1126	3.4421	4.6010	5.1266	1.8465		2.4195	3.7398	5.5041	4.5353	5.8424	5.8424
H8	2.0827	1.0851	2.1773	2.7575	2.8182	3.0615	2.4195		3.1033	3.8270	2.1187	3.5556	3.5556
H9	2.6605	2.1527	1.0866	2.0794	3.4889	2.4675	3.7398	3.1033		2.3395	3.8081	4.1095	4.1095
H10	4.5275	3.4387	2.0726	1.0864	2.1863	4.6812	5.5041	3.8270	2.3395		3.0989	2.5366	2.5366
H11	4.0530	2.7615	2.7361	2.1637	1.0885	4.8610	4.5353	2.1187	3.8081	3.0989		1.7643	1.7643
H12	5.1775	3.8712	3.2462	2.1361	1.0937	5.7777	5.8424	3.5556	4.1095	2.5366	1.7643		1.7527
H13	5.1775	3.8712	3.2462	2.1361	1.0937	5.7777	5.8424	3.5556	4.1095	2.5366	1.7643	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.777	C1	C2	H8	118.521
C2	C1	H6	121.441	C2	C1	H7	121.642
C2	C3	C4	126.806	C2	C3	H9	115.430
C3	C2	H8	117.702	C3	C4	C5	127.661
C3	C4	H10	117.155	C4	C3	H9	117.764
C4	C5	H11	113.142	C4	C5	H12	110.558
C4	C5	H13	110.558	C5	C4	H10	115.184
H6	C1	H7	116.917	H11	C5	H12	107.903
H11	C5	H13	107.903	H12	C5	H13	106.505

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

using model chemistry: mPW1PW91/TZVP

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	-0.290
2	C	-0.067
3	C	-0.118
4	C	-0.130
5	C	-0.361
6	H	0.116
7	H	0.116
8	H	0.117
9	H	0.111
10	H	0.123
11	H	0.126
12	H	0.129
13	H	0.129

	x	y	z	Total
	-0.548	-0.244	0.000	0.599
CHELPG
AIM
ESP

	x	y	z
x	15.281	0.949	0.000
y	0.949	7.776	0.000
z	0.000	0.000	5.718

<r²>	155.094
(<r²>)^1/2	12.454

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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