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	hartrees
Energy at 0K	-195.204639
Energy at 298.15K	-195.212106
HF Energy	-195.204639
Nuclear repulsion energy	155.663969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3144	11.81
2	A'	3197	3073	31.59
3	A'	3189	3066	10.39
4	A'	3176	3052	5.29
5	A'	3168	3045	6.34
6	A'	3161	3039	0.46
7	A'	3054	2935	26.46
8	A'	1756	1688	11.67
9	A'	1692	1627	2.76
10	A'	1471	1414	4.93
11	A'	1450	1394	17.58
12	A'	1400	1345	1.15
13	A'	1376	1322	1.96
14	A'	1302	1251	1.82
15	A'	1281	1231	1.59
16	A'	1189	1143	1.08
17	A'	1056	1015	0.11
18	A'	973	935	15.03
19	A'	907	872	2.43
20	A'	615	591	5.73
21	A'	386	371	4.40
22	A'	212	204	0.25
23	A"	3113	2992	14.26
24	A"	1451	1395	7.02
25	A"	1046	1005	0.69
26	A"	1043	1002	10.48
27	A"	995	957	1.55
28	A"	932	896	36.48
29	A"	809	778	6.02
30	A"	647	622	22.96
31	A"	362	348	0.08
32	A"	151	145	0.05
33	A"	125	120	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.152	0.000
C2	1.102	-0.209	0.000
C3	0.000	0.736	0.000
C4	-1.311	0.447	0.000
C5	-1.947	-0.902	0.000
H6	2.683	1.204	0.000
H7	3.190	-0.587	0.000
H8	0.859	-1.274	0.000
H9	0.288	1.791	0.000
H10	-2.007	1.290	0.000
H11	-1.222	-1.722	0.000
H12	-2.596	-1.024	0.880
H13	-2.596	-1.024	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3385	2.4608	3.7136	4.4638	1.0918	1.0891	2.0927	2.6657	4.5420	4.0694	5.1985	5.1985
C2	1.3385		1.4519	2.5007	3.1264	2.1209	2.1226	1.0919	2.1596	3.4512	2.7724	3.8875	3.8875
C3	2.4608	1.4519		1.3431	2.5445	2.7233	3.4539	2.1862	1.0932	2.0817	2.7452	3.2580	3.2580
C4	3.7136	2.5007	1.3431		1.4905	4.0655	4.6189	2.7697	2.0894	1.0934	2.1704	2.1421	2.1421
C5	4.4638	3.1264	2.5445	1.4905		5.0864	5.1472	2.8308	3.4994	2.1928	1.0952	1.1006	1.1006
H6	1.0918	2.1209	2.7233	4.0655	5.0864		1.8615	3.0769	2.4658	4.6903	4.8793	5.7973	5.7973
H7	1.0891	2.1226	3.4539	4.6189	5.1472	1.8615		2.4305	3.7521	5.5257	4.5558	5.8694	5.8694
H8	2.0927	1.0919	2.1862	2.7697	2.8308	3.0769	2.4305		3.1177	3.8455	2.1284	3.5743	3.5743
H9	2.6657	2.1596	1.0932	2.0894	3.4994	2.4658	3.7521	3.1177		2.3485	3.8236	4.1253	4.1253
H10	4.5420	3.4512	2.0817	1.0934	2.1928	4.6903	5.5257	3.8455	2.3485		3.1130	2.5457	2.5457
H11	4.0694	2.7724	2.7452	2.1704	1.0952	4.8793	4.5558	2.1284	3.8236	3.1130		1.7751	1.7751
H12	5.1985	3.8875	3.2580	2.1421	1.1006	5.7973	5.8694	3.5743	4.1253	2.5457	1.7751		1.7608
H13	5.1985	3.8875	3.2580	2.1421	1.1006	5.7973	5.8694	3.5743	4.1253	2.5457	1.7751	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.680	C1	C2	H8	118.514
C2	C1	H6	121.212	C2	C1	H7	121.593
C2	C3	C4	126.893	C2	C3	H9	115.375
C3	C2	H8	117.806	C3	C4	C5	127.709
C3	C4	H10	117.018	C4	C3	H9	117.731
C4	C5	H11	113.265	C4	C5	H12	110.632
C4	C5	H13	110.632	C5	C4	H10	115.272
H6	C1	H7	117.195	H11	C5	H12	107.881
H11	C5	H13	107.881	H12	C5	H13	106.252

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

using model chemistry: B1B95/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	0.003
2	C	-0.066
3	C	0.008
4	C	-0.111
5	C	-0.002
6	H	0.022
7	H	0.027
8	H	-0.007
9	H	-0.013
10	H	0.003
11	H	0.036
12	H	0.050
13	H	0.050

	x	y	z	Total
	-0.534	-0.254	0.000	0.591
CHELPG
AIM
ESP

	x	y	z
x	14.673	0.928	0.000
y	0.928	7.680	0.000
z	0.000	0.000	4.297

<r²>	155.805
(<r²>)^1/2	12.482

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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