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	hartrees
Energy at 0K	-195.206881
Energy at 298.15K	-195.214287
Nuclear repulsion energy	153.570246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3139	16.52
2	A	3063	3057	4.39
3	A	3054	3048	4.60
4	A	2931	2925	22.44
5	A	1647	1643	1.22
6	A	1413	1411	4.60
7	A	1396	1394	0.90
8	A	1280	1278	0.18
9	A	1213	1211	0.07
10	A	1046	1044	2.84
11	A	981	979	12.56
12	A	919	917	39.00
13	A	882	880	2.73
14	A	656	654	11.14
15	A	364	364	0.49
16	A	291	290	0.17
17	A	88	88	0.01
18	A	3144	3138	20.45
19	A	3061	3056	10.08
20	A	3054	3048	29.90
21	A	2972	2966	15.22
22	A	1629	1626	34.37
23	A	1401	1399	2.45
24	A	1284	1282	0.53
25	A	1248	1245	4.72
26	A	1127	1125	3.14
27	A	982	980	17.47
28	A	933	931	2.71
29	A	918	916	37.16
30	A	865	863	8.64
31	A	590	588	12.48
32	A	442	441	3.38
33	A	102	102	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.672
C2	0.000	1.261	-0.177
C3	0.000	-1.261	-0.177
C4	0.969	2.197	-0.180
C5	-0.969	-2.197	-0.180
H6	-0.894	-0.008	1.329
H7	0.894	0.008	1.329
H8	-0.869	1.385	-0.842
H9	0.869	-1.385	-0.842
H10	0.909	3.084	-0.824
H11	-0.909	-3.084	-0.824
H12	1.856	2.111	0.463
H13	-1.856	-2.111	0.463

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5201	1.5201	2.5476	2.5476	1.1095	1.1095	2.2282	2.2282	3.5457	3.5457	2.8189	2.8189
C2	1.5201		2.5225	1.3467	3.5910	2.1628	2.1529	1.1017	2.8634	2.1369	4.4858	2.1393	3.9022
C3	1.5201	2.5225		3.5910	1.3467	2.1529	2.1628	2.8634	1.1017	4.4858	2.1369	3.9022	2.1393
C4	2.5476	1.3467	3.5910		4.8015	3.2575	2.6592	2.1157	3.6431	1.0972	5.6410	1.0992	5.1915
C5	2.5476	3.5910	1.3467	4.8015		2.6592	3.2575	3.6431	2.1157	5.6410	1.0972	5.1915	1.0992
H6	1.1095	2.1628	2.1529	3.2575	2.6592		1.7884	2.5794	3.1170	4.1768	3.7535	3.5787	2.4691
H7	1.1095	2.1529	2.1628	2.6592	3.2575	1.7884		3.1170	2.5794	3.7535	4.1768	2.4691	3.5787
H8	2.2282	1.1017	2.8634	2.1157	3.6431	2.5794	3.1170		3.2697	2.4598	4.4683	3.1078	3.8595
H9	2.2282	2.8634	1.1017	3.6431	2.1157	3.1170	2.5794	3.2697		4.4683	2.4598	3.8595	3.1078
H10	3.5457	2.1369	4.4858	1.0972	5.6410	4.1768	3.7535	2.4598	4.4683		6.4296	1.8699	6.0239
H11	3.5457	4.4858	2.1369	5.6410	1.0972	3.7535	4.1768	4.4683	2.4598	6.4296		6.0239	1.8699
H12	2.8189	2.1393	3.9022	1.0992	5.1915	3.5787	2.4691	3.1078	3.8595	1.8699	6.0239		5.6222
H13	2.8189	3.9022	2.1393	5.1915	1.0992	2.4691	3.5787	3.8595	3.1078	6.0239	1.8699	5.6222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.299	C1	C2	H8	115.470
C1	C3	C5	125.299	C1	C3	H9	115.470
C2	C1	C3	112.136	C2	C1	H6	109.678
C2	C1	H7	108.913	C2	C4	H10	121.607
C2	C4	H12	121.672	C3	C1	H6	108.913
C3	C1	H7	109.678	C3	C5	H11	121.607
C3	C5	H13	121.672	C4	C2	H8	119.225
C5	C3	H9	119.225	H6	C1	H7	107.410
H10	C4	H12	116.721	H11	C5	H13	116.721

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

using model chemistry: BLYP/aug-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	1.246
2	C	1.344
3	C	1.344
4	C	0.571
5	C	0.571
6	H	-0.447
7	H	-0.447
8	H	-0.797
9	H	-0.797
10	H	-0.618
11	H	-0.618
12	H	-0.676
13	H	-0.676

	x	y	z
x	10.105	2.833	0.000
y	2.833	12.987	0.000
z	0.000	0.000	8.237

<r²>	162.454
(<r²>)^1/2	12.746

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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