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	hartrees
Energy at 0K	-195.271824
Energy at 298.15K	-195.279254
HF Energy	-195.271824
Nuclear repulsion energy	155.691379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3109	20.15
2	A'	3163	3045	37.66
3	A'	3155	3037	18.23
4	A'	3139	3022	15.52
5	A'	3137	3020	6.64
6	A'	3123	3007	3.09
7	A'	3028	2915	31.79
8	A'	1729	1664	11.24
9	A'	1672	1609	3.48
10	A'	1502	1446	9.76
11	A'	1476	1421	16.12
12	A'	1424	1371	4.28
13	A'	1398	1346	1.51
14	A'	1326	1277	0.97
15	A'	1296	1248	1.90
16	A'	1196	1151	1.51
17	A'	1068	1028	0.00
18	A'	972	936	13.49
19	A'	901	867	2.92
20	A'	617	594	5.41
21	A'	388	374	4.33
22	A'	215	207	0.24
23	A"	3074	2959	22.72
24	A"	1494	1438	9.58
25	A"	1060	1020	1.34
26	A"	1036	997	15.87
27	A"	986	949	2.18
28	A"	919	885	54.95
29	A"	803	773	7.72
30	A"	641	617	34.31
31	A"	358	345	0.32
32	A"	142	137	0.00
33	A"	119	114	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.392	0.154	0.000
C2	1.104	-0.207	0.000
C3	0.000	0.736	0.000
C4	-1.310	0.446	0.000
C5	-1.952	-0.903	0.000
H6	2.691	1.199	0.000
H7	3.191	-0.581	0.000
H8	0.865	-1.269	0.000
H9	0.284	1.788	0.000
H10	-2.004	1.286	0.000
H11	-1.234	-1.724	0.000
H12	-2.598	-1.025	0.877
H13	-2.598	-1.025	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3376	2.4621	3.7143	4.4712	1.0873	1.0851	2.0869	2.6672	4.5400	4.0841	5.2025	5.2025
C2	1.3376		1.4521	2.5016	3.1348	2.1203	2.1197	1.0880	2.1567	3.4486	2.7878	3.8921	3.8921
C3	2.4621	1.4521		1.3420	2.5488	2.7309	3.4519	2.1829	1.0896	2.0784	2.7524	3.2591	3.2591
C4	3.7143	2.5016	1.3420		1.4941	4.0720	4.6170	2.7701	2.0838	1.0894	2.1720	2.1433	2.1433
C5	4.4712	3.1348	2.5488	1.4941		5.0972	5.1531	2.8409	3.4987	2.1900	1.0909	1.0963	1.0963
H6	1.0873	2.1203	2.7309	4.0720	5.0972		1.8488	3.0699	2.4780	4.6963	4.8947	5.8049	5.8049
H7	1.0851	2.1197	3.4519	4.6170	5.1531	1.8488		2.4252	3.7495	5.5204	4.5705	5.8720	5.8720
H8	2.0869	1.0880	2.1829	2.7701	2.8409	3.0699	2.4252		3.1108	3.8418	2.1484	3.5810	3.5810
H9	2.6672	2.1567	1.0896	2.0838	3.4987	2.4780	3.7495	3.1108		2.3426	3.8263	4.1220	4.1220
H10	4.5400	3.4486	2.0784	1.0894	2.1900	4.6963	5.5204	3.8418	2.3426		3.1076	2.5429	2.5429
H11	4.0841	2.7878	2.7524	2.1720	1.0909	4.8947	4.5705	2.1484	3.8263	3.1076		1.7659	1.7659
H12	5.2025	3.8921	3.2591	2.1433	1.0963	5.8049	5.8720	3.5810	4.1220	2.5429	1.7659		1.7546
H13	5.2025	3.8921	3.2591	2.1433	1.0963	5.8049	5.8720	3.5810	4.1220	2.5429	1.7659	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.865	C1	C2	H8	118.351
C2	C1	H6	121.608	C2	C1	H7	121.736
C2	C3	C4	127.057	C2	C3	H9	115.367
C3	C2	H8	117.783	C3	C4	C5	127.892
C3	C4	H10	117.092	C4	C3	H9	117.576
C4	C5	H11	113.414	C4	C5	H12	110.724
C4	C5	H13	110.724	C5	C4	H10	115.017
H6	C1	H7	116.656	H11	C5	H12	107.682
H11	C5	H13	107.682	H12	C5	H13	106.297

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

using model chemistry: B3PW91/6-311G*

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	-0.449
2	C	-0.196
3	C	-0.200
4	C	-0.193
5	C	-0.685
6	H	0.213
7	H	0.216
8	H	0.202
9	H	0.196
10	H	0.202
11	H	0.229
12	H	0.233
13	H	0.233

	x	y	z	Total
	-0.501	-0.220	0.000	0.547
CHELPG
AIM
ESP

	x	y	z
x	14.830	0.927	0.000
y	0.927	7.569	0.000
z	0.000	0.000	4.641

<r²>	156.145
(<r²>)^1/2	12.496

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

using model chemistry: B3PW91/6-311G*

States and conformations

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