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	hartrees
Energy at 0K	-191.594066
Energy at 298.15K	-191.601675
Nuclear repulsion energy	155.487927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3110	0.03
2	A	3710	3029	0.61
3	A	3652	2982	0.54
4	A	3596	2937	1.64
5	A	2072	1692	0.20
6	A	1805	1474	0.57
7	A	1720	1404	0.50
8	A	1542	1259	0.41
9	A	1479	1207	0.02
10	A	1268	1036	1.57
11	A	1238	1011	1.86
12	A	1157	945	17.06
13	A	1061	866	1.09
14	A	787	642	2.49
15	A	414	338	0.21
16	A	324	264	0.11
17	A	78	64	0.00
18	A	3810	3110	0.03
19	A	3718	3036	2.71
20	A	3707	3027	5.57
21	A	3651	2981	65.80
22	A	2065	1686	2.10
23	A	1730	1413	1.32
24	A	1592	1300	10.05
25	A	1528	1247	18.06
26	A	1364	1114	0.70
27	A	1249	1020	2.77
28	A	1157	945	15.78
29	A	1129	922	0.23
30	A	1047	855	2.82
31	A	710	580	4.13
32	A	500	408	1.72
33	A	91	74	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	1.265	-0.175
C3	0.000	-1.265	-0.175
C4	0.957	2.157	-0.187
C5	-0.957	-2.157	-0.187
H6	-0.880	-0.003	1.324
H7	0.880	0.003	1.324
H8	-0.871	1.391	-0.810
H9	0.871	-1.391	-0.810
H10	0.913	3.036	-0.815
H11	-0.913	-3.036	-0.815
H12	1.840	2.062	0.430
H13	-1.840	-2.062	0.430

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5279	1.5279	2.5146	2.5146	1.0894	1.0894	2.2180	2.2180	3.5059	3.5059	2.7753	2.7753
C2	1.5279		2.5294	1.3083	3.5528	2.1519	2.1479	1.0848	2.8662	2.0927	4.4427	2.0947	3.8497
C3	1.5279	2.5294		3.5528	1.3083	2.1479	2.1519	2.8662	1.0848	4.4427	2.0927	3.8497	2.0947
C4	2.5146	1.3083	3.5528		4.7190	3.2134	2.6319	2.0771	3.6031	1.0811	5.5546	1.0814	5.0994
C5	2.5146	3.5528	1.3083	4.7190		2.6319	3.2134	3.6031	2.0771	5.5546	1.0811	5.0994	1.0814
H6	1.0894	2.1519	2.1479	3.2134	2.6319		1.7605	2.5490	3.0894	4.1264	3.7110	3.5308	2.4412
H7	1.0894	2.1479	2.1519	2.6319	3.2134	1.7605		3.0894	2.5490	3.7110	4.1264	2.4412	3.5308
H8	2.2180	1.0848	2.8662	2.0771	3.6031	2.5490	3.0894		3.2827	2.4261	4.4274	3.0554	3.7950
H9	2.2180	2.8662	1.0848	3.6031	2.0771	3.0894	2.5490	3.2827		4.4274	2.4261	3.7950	3.0554
H10	3.5059	2.0927	4.4427	1.0811	5.5546	4.1264	3.7110	2.4261	4.4274		6.3404	1.8322	5.9261
H11	3.5059	4.4427	2.0927	5.5546	1.0811	3.7110	4.1264	4.4274	2.4261	6.3404		5.9261	1.8322
H12	2.7753	2.0947	3.8497	1.0814	5.0994	3.5308	2.4412	3.0554	3.7950	1.8322	5.9261		5.5276
H13	2.7753	3.8497	2.0947	5.0994	1.0814	2.4412	3.5308	3.7950	3.0554	5.9261	1.8322	5.5276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.716	C1	C2	H8	115.132
C1	C3	C5	124.716	C1	C3	H9	115.132
C2	C1	C3	111.731	C2	C1	H6	109.463
C2	C1	H7	109.148	C2	C4	H10	121.996
C2	C4	H12	122.171	C3	C1	H6	109.148
C3	C1	H7	109.463	C3	C5	H11	121.996
C3	C5	H13	122.171	C4	C2	H8	120.150
C5	C3	H9	120.150	H6	C1	H7	107.804
H10	C4	H12	115.833	H11	C5	H13	115.833

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: HF/STO-3G

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	-0.111
2	C	-0.049
3	C	-0.049
4	C	-0.140
5	C	-0.140
6	H	0.065
7	H	0.065
8	H	0.059
9	H	0.059
10	H	0.061
11	H	0.061
12	H	0.059
13	H	0.059

	x	y	z
x	4.759	2.339	0.000
y	2.339	5.620	0.000
z	0.000	0.000	2.556

<r²>	157.048
(<r²>)^1/2	12.532

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)