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	hartrees
Energy at 0K	-195.123802
Energy at 298.15K	-195.116631
HF Energy	-195.309812
Nuclear repulsion energy	155.243745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3116	19.20
2	A'	3174	3048	29.23
3	A'	3165	3040	28.26
4	A'	3159	3034	9.63
5	A'	3145	3020	7.15
6	A'	3132	3007	4.73
7	A'	3034	2913	31.84
8	A'	1734	1665	8.93
9	A'	1681	1614	1.71
10	A'	1520	1460	6.48
11	A'	1492	1433	10.55
12	A'	1445	1387	2.53
13	A'	1414	1357	2.50
14	A'	1336	1283	1.16
15	A'	1304	1252	1.20
16	A'	1201	1153	1.69
17	A'	1074	1031	0.11
18	A'	974	935	11.04
19	A'	899	864	2.50
20	A'	618	594	5.12
21	A'	389	374	4.05
22	A'	219	210	0.30
23	A"	3076	2953	24.14
24	A"	1511	1451	5.85
25	A"	1072	1029	0.84
26	A"	1047	1005	10.01
27	A"	995	956	1.69
28	A"	925	888	42.47
29	A"	808	776	6.31
30	A"	646	620	21.35
31	A"	360	346	0.05
32	A"	150	144	0.03
33	A"	124	119	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.400	0.156	0.000
C2	1.108	-0.208	0.000
C3	0.000	0.738	0.000
C4	-1.315	0.448	0.000
C5	-1.959	-0.908	0.000
H6	2.697	1.202	0.000
H7	3.201	-0.577	0.000
H8	0.866	-1.269	0.000
H9	0.288	1.789	0.000
H10	-2.010	1.287	0.000
H11	-1.236	-1.727	0.000
H12	-2.605	-1.031	0.880
H13	-2.605	-1.031	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3416	2.4693	3.7259	4.4868	1.0881	1.0859	2.0935	2.6696	4.5531	4.0938	5.2186	5.2186
C2	1.3416		1.4571	2.5104	3.1463	2.1243	2.1251	1.0886	2.1591	3.4588	2.7930	3.9043	3.9043
C3	2.4693	1.4571		1.3461	2.5585	2.7365	3.4607	2.1859	1.0903	2.0843	2.7570	3.2696	3.2696
C4	3.7259	2.5104	1.3461		1.5015	4.0817	4.6308	2.7759	2.0898	1.0900	2.1767	2.1513	2.1513
C5	4.4868	3.1463	2.5585	1.5015		5.1118	5.1709	2.8482	3.5107	2.1957	1.0930	1.0986	1.0986
H6	1.0881	2.1243	2.7365	4.0817	5.1118		1.8496	3.0759	2.4790	4.7081	4.9035	5.8202	5.8202
H7	1.0859	2.1251	3.4607	4.6308	5.1709	1.8496		2.4356	3.7529	5.5351	4.5833	5.8904	5.8904
H8	2.0935	1.0886	2.1859	2.7759	2.8482	3.0759	2.4356		3.1126	3.8485	2.1507	3.5891	3.5891
H9	2.6696	2.1591	1.0903	2.0898	3.5107	2.4790	3.7529	3.1126		2.3529	3.8321	4.1353	4.1353
H10	4.5531	3.4588	2.0843	1.0900	2.1957	4.7081	5.5351	3.8485	2.3529		3.1123	2.5499	2.5499
H11	4.0938	2.7930	2.7570	2.1767	1.0930	4.9035	4.5833	2.1507	3.8321	3.1123		1.7707	1.7707
H12	5.2186	3.9043	3.2696	2.1513	1.0986	5.8202	5.8904	3.5891	4.1353	2.5499	1.7707		1.7598
H13	5.2186	3.9043	3.2696	2.1513	1.0986	5.8202	5.8904	3.5891	4.1353	2.5499	1.7707	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.683	C1	C2	H8	118.967
C2	C1	H6	121.749	C2	C1	H7	121.844
C2	C3	C4	127.132	C2	C3	H9	114.757
C3	C2	H8	117.350	C3	C4	C5	127.920
C3	C4	H10	117.463	C4	C3	H9	118.110
C4	C5	H11	112.984	C4	C5	H12	110.584
C4	C5	H13	110.584	C5	C4	H10	114.618
H6	C1	H7	116.406	H11	C5	H12	107.896
H11	C5	H13	107.896	H12	C5	H13	106.641

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

using model chemistry: G3B3

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	-0.355
2	C	-0.057
3	C	-0.115
4	C	-0.112
5	C	-0.487
6	H	0.139
7	H	0.141
8	H	0.124
9	H	0.120
10	H	0.127
11	H	0.157
12	H	0.159
13	H	0.159

	x	y	z	Total
	-0.480	-0.209	0.000	0.524
CHELPG
AIM
ESP

<r²>	156.824
(<r²>)^1/2	12.523

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

using model chemistry: G3B3

States and conformations

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