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	hartrees
Energy at 0K	-195.233520
Energy at 298.15K	-195.240952
HF Energy	-195.233520
Nuclear repulsion energy	155.431779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3116	16.77
2	A'	3185	3047	30.83
3	A'	3177	3039	23.45
4	A'	3168	3031	9.43
5	A'	3158	3022	7.44
6	A'	3147	3010	2.54
7	A'	3044	2912	29.45
8	A'	1743	1667	9.73
9	A'	1687	1614	2.03
10	A'	1515	1449	7.71
11	A'	1488	1423	12.21
12	A'	1438	1376	3.40
13	A'	1408	1347	1.87
14	A'	1331	1273	1.07
15	A'	1303	1246	1.38
16	A'	1201	1149	1.75
17	A'	1071	1025	0.04
18	A'	977	935	13.11
19	A'	905	866	2.27
20	A'	617	590	5.66
21	A'	387	370	4.20
22	A'	217	207	0.29
23	A"	3095	2961	20.25
24	A"	1505	1440	7.22
25	A"	1066	1020	0.80
26	A"	1044	999	12.04
27	A"	993	950	1.93
28	A"	925	885	48.46
29	A"	808	773	7.24
30	A"	644	617	25.63
31	A"	358	343	0.08
32	A"	148	142	0.03
33	A"	123	117	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.396	0.157	0.000
C2	1.106	-0.208	0.000
C3	0.000	0.736	0.000
C4	-1.314	0.446	0.000
C5	-1.955	-0.907	0.000
H6	2.692	1.205	0.000
H7	3.198	-0.576	0.000
H8	0.865	-1.270	0.000
H9	0.287	1.789	0.000
H10	-2.010	1.285	0.000
H11	-1.231	-1.726	0.000
H12	-2.601	-1.030	0.880
H13	-2.601	-1.030	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3409	2.4653	3.7214	4.4793	1.0884	1.0862	2.0929	2.6669	4.5481	4.0869	5.2111	5.2111
C2	1.3409		1.4539	2.5064	3.1396	2.1236	2.1244	1.0890	2.1576	3.4547	2.7868	3.8976	3.8976
C3	2.4653	1.4539		1.3456	2.5535	2.7324	3.4568	2.1844	1.0905	2.0832	2.7526	3.2647	3.2647
C4	3.7214	2.5064	1.3456		1.4966	4.0770	4.6262	2.7730	2.0891	1.0903	2.1730	2.1466	2.1466
C5	4.4793	3.1396	2.5535	1.4966		5.1039	5.1637	2.8432	3.5054	2.1925	1.0930	1.0984	1.0984
H6	1.0884	2.1236	2.7324	4.0770	5.1039		1.8507	3.0755	2.4752	4.7023	4.8966	5.8122	5.8122
H7	1.0862	2.1244	3.4568	4.6262	5.1637	1.8507		2.4342	3.7505	5.5303	4.5762	5.8831	5.8831
H8	2.0929	1.0890	2.1844	2.7730	2.8432	3.0755	2.4342		3.1122	3.8458	2.1452	3.5840	3.5840
H9	2.6669	2.1576	1.0905	2.0891	3.5054	2.4752	3.7505	3.1122		2.3508	3.8278	4.1298	4.1298
H10	4.5481	3.4547	2.0832	1.0903	2.1925	4.7023	5.5303	3.8458	2.3508		3.1099	2.5462	2.5462
H11	4.0869	2.7868	2.7526	2.1730	1.0930	4.8966	4.5762	2.1452	3.8278	3.1099		1.7705	1.7705
H12	5.2111	3.8976	3.2647	2.1466	1.0984	5.8122	5.8831	3.5840	4.1298	2.5462	1.7705		1.7594
H13	5.2111	3.8976	3.2647	2.1466	1.0984	5.8122	5.8831	3.5840	4.1298	2.5462	1.7705	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.741	C1	C2	H8	118.561
C2	C1	H6	121.541	C2	C1	H7	121.802
C2	C3	C4	127.053	C2	C3	H9	115.240
C3	C2	H8	117.699	C3	C4	C5	127.830
C3	C4	H10	117.186	C4	C3	H9	117.707
C4	C5	H11	113.172	C4	C5	H12	110.690
C4	C5	H13	110.690	C5	C4	H10	114.984
H6	C1	H7	116.657	H11	C5	H12	107.786
H11	C5	H13	107.786	H12	C5	H13	106.430

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

using model chemistry: B3PW91/6-31G*

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	-0.403
2	C	-0.091
3	C	-0.146
4	C	-0.143
5	C	-0.556
6	H	0.164
7	H	0.166
8	H	0.154
9	H	0.151
10	H	0.156
11	H	0.179
12	H	0.183
13	H	0.183

	x	y	z	Total
	-0.493	-0.210	0.000	0.536
CHELPG
AIM
ESP

	x	y	z
x	14.241	0.861	0.000
y	0.861	7.221	0.000
z	0.000	0.000	3.826

<r²>	156.238
(<r²>)^1/2	12.500

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

using model chemistry: B3PW91/6-31G*

States and conformations

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