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	hartrees
Energy at 0K	-194.190758
Energy at 298.15K	-194.198304
HF Energy	-194.190758
Nuclear repulsion energy	155.784755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3120	13.72
2	A'	3205	3059	24.32
3	A'	3193	3048	12.30
4	A'	3178	3034	5.55
5	A'	3173	3029	3.11
6	A'	3160	3017	2.37
7	A'	3061	2922	19.12
8	A'	1738	1659	7.30
9	A'	1688	1612	2.28
10	A'	1555	1484	11.65
11	A'	1519	1450	10.03
12	A'	1467	1401	11.92
13	A'	1449	1384	0.37
14	A'	1374	1312	0.29
15	A'	1336	1275	1.60
16	A'	1219	1163	4.17
17	A'	1101	1051	0.48
18	A'	986	941	13.67
19	A'	905	864	2.60
20	A'	639	610	6.59
21	A'	405	387	4.18
22	A'	230	220	0.20
23	A"	3109	2968	14.98
24	A"	1552	1482	11.06
25	A"	1101	1051	0.02
26	A"	1063	1014	16.19
27	A"	1023	976	0.52
28	A"	968	924	74.83
29	A"	821	784	10.54
30	A"	655	625	42.59
31	A"	360	343	0.27
32	A"	143	137	0.01
33	A"	115	110	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	0.139	0.000
C2	1.095	-0.215	0.000
C3	0.000	0.746	0.000
C4	-1.311	0.461	0.000
C5	-1.940	-0.903	0.000
H6	2.686	1.182	0.000
H7	3.180	-0.598	0.000
H8	0.837	-1.270	0.000
H9	0.300	1.791	0.000
H10	-2.013	1.292	0.000
H11	-1.200	-1.705	0.000
H12	-2.580	-1.028	0.883
H13	-2.580	-1.028	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3378	2.4607	3.7096	4.4484	1.0860	1.0837	2.0931	2.6603	4.5464	4.0310	5.1757	5.1757
C2	1.3378		1.4563	2.4986	3.1115	2.1176	2.1199	1.0860	2.1581	3.4536	2.7358	3.8654	3.8654
C3	2.4607	1.4563		1.3414	2.5459	2.7210	3.4517	2.1823	1.0881	2.0859	2.7288	3.2529	3.2529
C4	3.7096	2.4986	1.3414		1.5023	4.0611	4.6136	2.7585	2.0892	1.0877	2.1695	2.1467	2.1467
C5	4.4484	3.1115	2.5459	1.5023		5.0740	5.1285	2.8008	3.5040	2.1962	1.0917	1.0974	1.0974
H6	1.0860	2.1176	2.7210	4.0611	5.0740		1.8473	3.0712	2.4623	4.7001	4.8410	5.7786	5.7786
H7	1.0837	2.1199	3.4517	4.6136	5.1285	1.8473		2.4373	3.7417	5.5257	4.5171	5.8425	5.8425
H8	2.0931	1.0860	2.1823	2.7585	2.8008	3.0712	2.4373		3.1082	3.8320	2.0824	3.5370	3.5370
H9	2.6603	2.1581	1.0881	2.0892	3.5040	2.4623	3.7417	3.1082		2.3664	3.8049	4.1260	4.1260
H10	4.5464	3.4536	2.0859	1.0877	2.1962	4.7001	5.5257	3.8320	2.3664		3.1057	2.5463	2.5463
H11	4.0310	2.7358	2.7288	2.1695	1.0917	4.8410	4.5171	2.0824	3.8049	3.1057		1.7727	1.7727
H12	5.1757	3.8654	3.2529	2.1467	1.0974	5.7786	5.8425	3.5370	4.1260	2.5463	1.7727		1.7654
H13	5.1757	3.8654	3.2529	2.1467	1.0974	5.7786	5.8425	3.5370	4.1260	2.5463	1.7727	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.391	C1	C2	H8	119.068
C2	C1	H6	121.431	C2	C1	H7	121.840
C2	C3	C4	126.489	C2	C3	H9	115.268
C3	C2	H8	117.541	C3	C4	C5	126.993
C3	C4	H10	117.969	C4	C3	H9	118.244
C4	C5	H11	112.550	C4	C5	H12	110.353
C4	C5	H13	110.353	C5	C4	H10	115.038
H6	C1	H7	116.730	H11	C5	H12	108.149
H11	C5	H13	108.149	H12	C5	H13	107.096

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

using model chemistry: mPW1PW91/3-21G

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	-0.423
2	C	-0.237
3	C	-0.220
4	C	-0.198
5	C	-0.684
6	H	0.209
7	H	0.214
8	H	0.219
9	H	0.214
10	H	0.216
11	H	0.225
12	H	0.232
13	H	0.232

	x	y	z	Total
	-0.473	-0.207	0.000	0.516
CHELPG
AIM
ESP

	x	y	z
x	13.495	0.831	0.000
y	0.831	6.708	0.000
z	0.000	0.000	3.162

<r²>	155.043
(<r²>)^1/2	12.452

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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