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	hartrees
Energy at 0K	-195.201257
Energy at 298.15K	-195.208602
HF Energy	-195.201257
Nuclear repulsion energy	153.875016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3154	18.11
2	A'	3072	3077	40.03
3	A'	3065	3070	14.22
4	A'	3054	3058	10.41
5	A'	3047	3052	7.07
6	A'	3033	3038	2.80
7	A'	2935	2939	33.49
8	A'	1648	1650	10.71
9	A'	1602	1605	2.37
10	A'	1428	1430	3.70
11	A'	1409	1411	15.02
12	A'	1360	1362	1.02
13	A'	1342	1344	2.63
14	A'	1273	1275	1.48
15	A'	1248	1250	1.79
16	A'	1153	1155	1.35
17	A'	1025	1027	0.09
18	A'	940	941	12.71
19	A'	870	871	4.20
20	A'	602	602	4.76
21	A'	380	380	3.97
22	A'	208	208	0.18
23	A"	2972	2977	21.31
24	A"	1411	1413	5.13
25	A"	1015	1017	4.44
26	A"	1007	1009	4.93
27	A"	957	959	1.58
28	A"	883	884	29.08
29	A"	784	785	5.05
30	A"	628	629	16.85
31	A"	351	351	0.02
32	A"	152	152	0.00
33	A"	124	124	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.422	0.164	0.000
C2	1.116	-0.202	0.000
C3	0.000	0.742	0.000
C4	-1.328	0.445	0.000
C5	-1.971	-0.920	0.000
H6	2.720	1.224	0.000
H7	3.228	-0.582	0.000
H8	0.873	-1.277	0.000
H9	0.284	1.809	0.000
H10	-2.034	1.294	0.000
H11	-1.241	-1.751	0.000
H12	-2.629	-1.045	0.888
H13	-2.629	-1.045	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3558	2.4898	3.7603	4.5247	1.1015	1.0989	2.1155	2.6972	4.5962	4.1325	5.2691	5.2691
C2	1.3558		1.4622	2.5285	3.1699	2.1462	2.1463	1.1022	2.1763	3.4869	2.8200	3.9407	3.9407
C3	2.4898	1.4622		1.3611	2.5788	2.7620	3.4897	2.2001	1.1037	2.1070	2.7848	3.3014	3.3014
C4	3.7603	2.5285	1.3611		1.5091	4.1222	4.6711	2.7947	2.1118	1.1036	2.1975	2.1689	2.1689
C5	4.5247	3.1699	2.5788	1.5091		5.1579	5.2109	2.8665	3.5405	2.2149	1.1063	1.1125	1.1125
H6	1.1015	2.1462	2.7620	4.1222	5.1579		1.8768	3.1094	2.5047	4.7537	4.9533	5.8782	5.8782
H7	1.0989	2.1463	3.4897	4.6711	5.2109	1.8768		2.4561	3.7929	5.5865	4.6195	5.9430	5.9430
H8	2.1155	1.1022	2.2001	2.7947	2.8665	3.1094	2.4561		3.1417	3.8803	2.1659	3.6205	3.6205
H9	2.6972	2.1763	1.1037	2.1118	3.5405	2.5047	3.7929	3.1417		2.3743	3.8725	4.1744	4.1744
H10	4.5962	3.4869	2.1070	1.1036	2.2149	4.7537	5.5865	3.8803	2.3743		3.1462	2.5724	2.5724
H11	4.1325	2.8200	2.7848	2.1975	1.1063	4.9533	4.6195	2.1659	3.8725	3.1462		1.7930	1.7930
H12	5.2691	3.9407	3.3014	2.1689	1.1125	5.8782	5.9430	3.6205	4.1744	2.5724	1.7930		1.7766
H13	5.2691	3.9407	3.3014	2.1689	1.1125	5.8782	5.9430	3.6205	4.1744	2.5724	1.7930	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.099	C1	C2	H8	118.415
C2	C1	H6	121.360	C2	C1	H7	121.588
C2	C3	C4	127.139	C2	C3	H9	115.320
C3	C2	H8	117.486	C3	C4	C5	127.847
C3	C4	H10	117.105	C4	C3	H9	117.541
C4	C5	H11	113.435	C4	C5	H12	110.734
C4	C5	H13	110.734	C5	C4	H10	115.049
H6	C1	H7	117.052	H11	C5	H12	107.820
H11	C5	H13	107.820	H12	C5	H13	105.962

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

using model chemistry: BLYP/cc-pVDZ

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	0.050
2	C	-0.006
3	C	0.052
4	C	-0.058
5	C	0.056
6	H	-0.010
7	H	-0.005
8	H	-0.049
9	H	-0.056
10	H	-0.036
11	H	0.013
12	H	0.024
13	H	0.024

	x	y	z	Total
	-0.565	-0.266	0.000	0.624
CHELPG
AIM
ESP

	x	y	z
x	15.461	0.909	0.000
y	0.909	8.079	0.000
z	0.000	0.000	4.374

<r²>	159.642
(<r²>)^1/2	12.635

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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