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	hartrees
Energy at 0K	-195.193998
Energy at 298.15K	-195.201526
Nuclear repulsion energy	155.238704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3125	12.54
2	A	3164	3041	4.01
3	A	3149	3027	4.58
4	A	3040	2922	20.60
5	A	1740	1673	1.10
6	A	1441	1385	5.92
7	A	1417	1362	0.33
8	A	1304	1253	0.15
9	A	1249	1200	0.11
10	A	1079	1037	1.68
11	A	1027	987	8.15
12	A	941	904	32.10
13	A	914	879	3.55
14	A	683	657	9.19
15	A	371	357	0.46
16	A	296	284	0.08
17	A	92	88	0.01
18	A	3251	3125	15.68
19	A	3163	3040	10.65
20	A	3149	3027	20.99
21	A	3091	2971	12.65
22	A	1727	1660	23.44
23	A	1428	1372	4.22
24	A	1316	1265	0.40
25	A	1278	1229	4.96
26	A	1166	1121	4.48
27	A	1031	991	12.47
28	A	980	942	2.78
29	A	939	903	30.76
30	A	885	851	9.16
31	A	615	591	9.82
32	A	451	434	3.20
33	A	105	101	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.661
C2	0.000	1.246	-0.177
C3	0.000	-1.246	-0.177
C4	0.962	2.167	-0.176
C5	-0.962	-2.167	-0.176
H6	-0.887	-0.009	1.315
H7	0.887	0.009	1.315
H8	-0.863	1.371	-0.840
H9	0.863	-1.371	-0.840
H10	0.908	3.051	-0.813
H11	-0.908	-3.051	-0.813
H12	1.840	2.072	0.469
H13	-1.840	-2.072	0.469

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5015	1.5015	2.5142	2.5142	1.1022	1.1022	2.2084	2.2084	3.5078	3.5078	2.7773	2.7773
C2	1.5015		2.4920	1.3319	3.5459	2.1419	2.1313	1.0951	2.8343	2.1182	4.4375	2.1175	3.8482
C3	1.5015	2.4920		3.5459	1.3319	2.1313	2.1419	2.8343	1.0951	4.4375	2.1182	3.8482	2.1175
C4	2.5142	1.3319	3.5459		4.7418	3.2213	2.6236	2.0987	3.6012	1.0911	5.5793	1.0931	5.1217
C5	2.5142	3.5459	1.3319	4.7418		2.6236	3.2213	3.6012	2.0987	5.5793	1.0911	5.1217	1.0931
H6	1.1022	2.1419	2.1313	3.2213	2.6236		1.7745	2.5591	3.0920	4.1370	3.7122	3.5329	2.4242
H7	1.1022	2.1313	2.1419	2.6236	3.2213	1.7745		3.0920	2.5591	3.7122	4.1370	2.4242	3.5329
H8	2.2084	1.0951	2.8343	2.0987	3.6012	2.5591	3.0920		3.2399	2.4408	4.4222	3.0834	3.8107
H9	2.2084	2.8343	1.0951	3.6012	2.0987	3.0920	2.5591	3.2399		4.4222	2.4408	3.8107	3.0834
H10	3.5078	2.1182	4.4375	1.0911	5.5793	4.1370	3.7122	2.4408	4.4222		6.3661	1.8630	5.9527
H11	3.5078	4.4375	2.1182	5.5793	1.0911	3.7122	4.1370	4.4222	2.4408	6.3661		5.9527	1.8630
H12	2.7773	2.1175	3.8482	1.0931	5.1217	3.5329	2.4242	3.0834	3.8107	1.8630	5.9527		5.5413
H13	2.7773	3.8482	2.1175	5.1217	1.0931	2.4242	3.5329	3.8107	3.0834	5.9527	1.8630	5.5413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.975	C1	C2	H8	115.641
C1	C3	C5	124.975	C1	C3	H9	115.641
C2	C1	C3	112.166	C2	C1	H6	109.747
C2	C1	H7	108.918	C2	C4	H10	121.586
C2	C4	H12	121.354	C3	C1	H6	108.918
C3	C1	H7	109.747	C3	C5	H11	121.586
C3	C5	H13	121.354	C4	C2	H8	119.377
C5	C3	H9	119.377	H6	C1	H7	107.220
H10	C4	H12	117.059	H11	C5	H13	117.059

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

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	0.054
2	C	-0.107
3	C	-0.107
4	C	-0.000
5	C	-0.000
6	H	0.028
7	H	0.028
8	H	0.003
9	H	0.003
10	H	0.029
11	H	0.029
12	H	0.020
13	H	0.020

	x	y	z
x	8.360	3.078	0.000
y	3.078	10.544	0.000
z	0.000	0.000	5.925

<r²>	158.223
(<r²>)^1/2	12.579

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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