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	hartrees
Energy at 0K	-195.100814
Energy at 298.15K	-195.108162
HF Energy	-195.100814
Nuclear repulsion energy	155.247582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3134	13.45
2	A'	3081	3060	42.32
3	A'	3075	3053	1.45
4	A'	3066	3045	9.34
5	A'	3059	3038	4.99
6	A'	3046	3025	2.21
7	A'	2953	2933	25.13
8	A'	1654	1643	12.47
9	A'	1608	1597	3.72
10	A'	1438	1429	6.16
11	A'	1421	1412	18.41
12	A'	1364	1355	2.97
13	A'	1346	1337	2.70
14	A'	1278	1269	0.86
15	A'	1249	1240	2.24
16	A'	1159	1151	1.32
17	A'	1029	1022	0.09
18	A'	943	937	14.90
19	A'	877	871	4.27
20	A'	601	597	5.05
21	A'	377	375	4.21
22	A'	209	208	0.19
23	A"	2995	2974	14.59
24	A"	1426	1416	6.67
25	A"	1016	1009	2.74
26	A"	1004	997	13.05
27	A"	954	947	1.31
28	A"	889	883	41.67
29	A"	780	774	5.59
30	A"	625	620	26.11
31	A"	348	346	0.23
32	A"	149	148	0.00
33	A"	123	122	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.399	0.156	0.000
C2	1.102	-0.203	0.000
C3	0.000	0.739	0.000
C4	-1.318	0.445	0.000
C5	-1.950	-0.910	0.000
H6	2.696	1.208	0.000
H7	3.199	-0.584	0.000
H8	0.858	-1.269	0.000
H9	0.286	1.796	0.000
H10	-2.018	1.286	0.000
H11	-1.219	-1.728	0.000
H12	-2.600	-1.037	0.881
H13	-2.600	-1.037	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3453	2.4685	3.7278	4.4776	1.0924	1.0896	2.0989	2.6749	4.5589	4.0793	5.2141	5.2141
C2	1.3453		1.4502	2.5056	3.1332	2.1280	2.1306	1.0936	2.1598	3.4575	2.7776	3.8959	3.8959
C3	2.4685	1.4502		1.3502	2.5542	2.7360	3.4614	2.1840	1.0949	2.0907	2.7520	3.2697	3.2697
C4	3.7278	2.5056	1.3502		1.4959	4.0852	4.6323	2.7702	2.0966	1.0943	2.1755	2.1488	2.1488
C5	4.4776	3.1332	2.5542	1.4959		5.1057	5.1590	2.8309	3.5105	2.1979	1.0964	1.1020	1.1020
H6	1.0924	2.1280	2.7360	4.0852	5.1057		1.8604	3.0839	2.4810	4.7141	4.8932	5.8187	5.8187
H7	1.0896	2.1306	3.4614	4.6323	5.1590	1.8604		2.4389	3.7616	5.5416	4.5638	5.8826	5.8826
H8	2.0989	1.0936	2.1840	2.7702	2.8309	3.0839	2.4389		3.1184	3.8473	2.1275	3.5760	3.5760
H9	2.6749	2.1598	1.0949	2.0966	3.5105	2.4810	3.7616	3.1184		2.3591	3.8320	4.1388	4.1388
H10	4.5589	3.4575	2.0907	1.0943	2.1979	4.7141	5.5416	3.8473	2.3591		3.1183	2.5522	2.5522
H11	4.0793	2.7776	2.7520	2.1755	1.0964	4.8932	4.5638	2.1275	3.8320	3.1183		1.7774	1.7774
H12	5.2141	3.8959	3.2697	2.1488	1.1020	5.8187	5.8826	3.5760	4.1388	2.5522	1.7774		1.7618
H13	5.2141	3.8959	3.2697	2.1488	1.1020	5.8187	5.8826	3.5760	4.1388	2.5522	1.7774	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.979	C1	C2	H8	118.402
C2	C1	H6	121.269	C2	C1	H7	121.740
C2	C3	C4	126.905	C2	C3	H9	115.410
C3	C2	H8	117.619	C3	C4	C5	127.568
C3	C4	H10	117.198	C4	C3	H9	117.685
C4	C5	H11	113.212	C4	C5	H12	110.697
C4	C5	H13	110.697	C5	C4	H10	115.234
H6	C1	H7	116.992	H11	C5	H12	107.897
H11	C5	H13	107.897	H12	C5	H13	106.136

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.259
2	C	-0.052
3	C	-0.082
4	C	-0.116
5	C	-0.272
6	H	0.096
7	H	0.106
8	H	0.091
9	H	0.087
10	H	0.097
11	H	0.093
12	H	0.105
13	H	0.105

	x	y	z	Total
	-0.574	-0.255	0.000	0.628
CHELPG
AIM
ESP

	x	y	z
x	15.884	0.906	0.000
y	0.906	8.476	0.000
z	0.000	0.000	5.594

<r²>	156.949
(<r²>)^1/2	12.528

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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