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	hartrees
Energy at 0K	-195.250678
Energy at 298.15K	-195.258128
HF Energy	-195.250678
Nuclear repulsion energy	155.719803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3120	12.52
2	A'	3173	3050	30.13
3	A'	3165	3043	14.32
4	A'	3153	3031	7.08
5	A'	3147	3026	5.69
6	A'	3135	3014	2.26
7	A'	3031	2914	25.94
8	A'	1729	1662	10.52
9	A'	1672	1608	2.05
10	A'	1483	1426	5.92
11	A'	1464	1408	14.31
12	A'	1408	1354	2.39
13	A'	1387	1334	2.37
14	A'	1314	1263	0.94
15	A'	1287	1238	1.58
16	A'	1186	1141	1.32
17	A'	1056	1015	0.01
18	A'	968	931	13.31
19	A'	897	862	2.65
20	A'	613	589	5.37
21	A'	383	369	4.25
22	A'	213	205	0.31
23	A"	3084	2965	16.00
24	A"	1472	1415	5.63
25	A"	1052	1011	1.15
26	A"	1047	1007	9.54
27	A"	997	959	1.24
28	A"	931	895	38.04
29	A"	811	780	5.32
30	A"	648	623	21.01
31	A"	361	347	0.08
32	A"	148	142	0.03
33	A"	125	120	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.392	0.155	0.000
C2	1.104	-0.207	0.000
C3	0.000	0.734	0.000
C4	-1.310	0.446	0.000
C5	-1.952	-0.904	0.000
H6	2.687	1.201	0.000
H7	3.192	-0.577	0.000
H8	0.862	-1.268	0.000
H9	0.288	1.785	0.000
H10	-2.005	1.285	0.000
H11	-1.231	-1.723	0.000
H12	-2.599	-1.025	0.878
H13	-2.599	-1.025	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3372	2.4611	3.7135	4.4709	1.0871	1.0847	2.0890	2.6616	4.5401	4.0802	5.2027	5.2027
C2	1.3372		1.4513	2.5015	3.1349	2.1182	2.1204	1.0880	2.1530	3.4492	2.7841	3.8928	3.8928
C3	2.4611	1.4513		1.3415	2.5482	2.7273	3.4512	2.1796	1.0895	2.0796	2.7485	3.2588	3.2588
C4	3.7135	2.5015	1.3415		1.4947	4.0679	4.6173	2.7667	2.0849	1.0892	2.1709	2.1438	2.1438
C5	4.4709	3.1349	2.5482	1.4947		5.0941	5.1546	2.8372	3.4996	2.1891	1.0918	1.0973	1.0973
H6	1.0871	2.1182	2.7273	4.0679	5.0941		1.8486	3.0701	2.4692	4.6933	4.8886	5.8022	5.8022
H7	1.0847	2.1204	3.4512	4.6173	5.1546	1.8486		2.4306	3.7438	5.5211	4.5688	5.8743	5.8743
H8	2.0890	1.0880	2.1796	2.7667	2.8372	3.0701	2.4306		3.1062	3.8386	2.1414	3.5784	3.5784
H9	2.6616	2.1530	1.0895	2.0849	3.4996	2.4692	3.7438	3.1062		2.3474	3.8229	4.1233	4.1233
H10	4.5401	3.4492	2.0796	1.0892	2.1891	4.6933	5.5211	3.8386	2.3474		3.1061	2.5412	2.5412
H11	4.0802	2.7841	2.7485	2.1709	1.0918	4.8886	4.5688	2.1414	3.8229	3.1061		1.7693	1.7693
H12	5.2027	3.8928	3.2588	2.1438	1.0973	5.8022	5.8743	3.5784	4.1233	2.5412	1.7693		1.7562
H13	5.2027	3.8928	3.2588	2.1438	1.0973	5.8022	5.8743	3.5784	4.1233	2.5412	1.7693	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.861	C1	C2	H8	118.587
C2	C1	H6	121.456	C2	C1	H7	121.858
C2	C3	C4	127.153	C2	C3	H9	115.115
C3	C2	H8	117.552	C3	C4	C5	127.832
C3	C4	H10	117.261	C4	C3	H9	117.733
C4	C5	H11	113.214	C4	C5	H12	110.666
C4	C5	H13	110.666	C5	C4	H10	114.907
H6	C1	H7	116.686	H11	C5	H12	107.846
H11	C5	H13	107.846	H12	C5	H13	106.307

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.377
2	C	-0.030
3	C	-0.082
4	C	-0.084
5	C	-0.496
6	H	0.132
7	H	0.139
8	H	0.114
9	H	0.111
10	H	0.118
11	H	0.148
12	H	0.154
13	H	0.154

	x	y	z	Total
	-0.509	-0.214	0.000	0.552
CHELPG
AIM
ESP

	x	y	z
x	14.422	0.854	0.000
y	0.854	7.527	0.000
z	0.000	0.000	4.489

<r²>	155.729
(<r²>)^1/2	12.479

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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