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	hartrees
Energy at 0K	-195.192131
Energy at 298.15K	-195.199643
Nuclear repulsion energy	155.523977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3110	15.88
2	A	3176	3033	4.83
3	A	3163	3020	5.21
4	A	3044	2906	21.62
5	A	1748	1669	0.71
6	A	1477	1410	6.51
7	A	1449	1384	0.05
8	A	1320	1260	0.03
9	A	1262	1205	0.09
10	A	1088	1039	1.65
11	A	1035	989	8.85
12	A	946	903	36.97
13	A	918	876	4.03
14	A	683	652	8.69
15	A	371	354	0.50
16	A	295	282	0.09
17	A	89	85	0.01
18	A	3257	3110	19.59
19	A	3175	3032	11.61
20	A	3163	3020	23.83
21	A	3094	2954	14.57
22	A	1735	1657	19.86
23	A	1456	1390	3.45
24	A	1331	1271	0.10
25	A	1296	1237	5.23
26	A	1174	1121	3.85
27	A	1038	991	13.08
28	A	979	935	2.73
29	A	944	902	35.20
30	A	893	852	8.97
31	A	615	587	10.52
32	A	451	431	2.97
33	A	103	98	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
C2	0.000	1.246	-0.179
C3	0.000	-1.246	-0.179
C4	0.959	2.166	-0.173
C5	-0.959	-2.166	-0.173
H6	-0.882	-0.010	1.312
H7	0.882	0.010	1.312
H8	-0.855	1.367	-0.842
H9	0.855	-1.367	-0.842
H10	0.910	3.046	-0.806
H11	-0.910	-3.046	-0.806
H12	1.829	2.075	0.471
H13	-1.829	-2.075	0.471

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5024	1.5024	2.5116	2.5116	1.0964	1.0964	2.2036	2.2036	3.5008	3.5008	2.7723	2.7723
C2	1.5024		2.4918	1.3294	3.5446	2.1394	2.1281	1.0885	2.8278	2.1121	4.4317	2.1106	3.8464
C3	1.5024	2.4918		3.5446	1.3294	2.1281	2.1394	2.8278	1.0885	4.4317	2.1121	3.8464	2.1106
C4	2.5116	1.3294	3.5446		4.7385	3.2140	2.6196	2.0922	3.5976	1.0845	5.5734	1.0863	5.1163
C5	2.5116	3.5446	1.3294	4.7385		2.6196	3.2140	3.5976	2.0922	5.5734	1.0845	5.1163	1.0863
H6	1.0964	2.1394	2.1281	3.2140	2.6196		1.7639	2.5561	3.0816	4.1271	3.7018	3.5214	2.4224
H7	1.0964	2.1281	2.1394	2.6196	3.2140	1.7639		3.0816	2.5561	3.7018	4.1271	2.4224	3.5214
H8	2.2036	1.0885	2.8278	2.0922	3.5976	2.5561	3.0816		3.2245	2.4365	4.4131	3.0705	3.8102
H9	2.2036	2.8278	1.0885	3.5976	2.0922	3.0816	2.5561	3.2245		4.4131	2.4365	3.8102	3.0705
H10	3.5008	2.1121	4.4317	1.0845	5.5734	4.1271	3.7018	2.4365	4.4131		6.3578	1.8487	5.9460
H11	3.5008	4.4317	2.1121	5.5734	1.0845	3.7018	4.1271	4.4131	2.4365	6.3578		5.9460	1.8487
H12	2.7723	2.1106	3.8464	1.0863	5.1163	3.5214	2.4224	3.0705	3.8102	1.8487	5.9460		5.5316
H13	2.7723	3.8464	2.1106	5.1163	1.0863	2.4224	3.5214	3.8102	3.0705	5.9460	1.8487	5.5316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.872	C1	C2	H8	115.617
C1	C3	C5	124.872	C1	C3	H9	115.617
C2	C1	C3	112.056	C2	C1	H6	109.836
C2	C1	H7	108.942	C2	C4	H10	121.765
C2	C4	H12	121.463	C3	C1	H6	108.942
C3	C1	H7	109.836	C3	C5	H11	121.765
C3	C5	H13	121.463	C4	C2	H8	119.504
C5	C3	H9	119.504	H6	C1	H7	107.103
H10	C4	H12	116.771	H11	C5	H13	116.771

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

using model chemistry: B1B95/6-31G**

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	-0.297
2	C	-0.046
3	C	-0.046
4	C	-0.271
5	C	-0.271
6	H	0.128
7	H	0.128
8	H	0.113
9	H	0.113
10	H	0.115
11	H	0.115
12	H	0.109
13	H	0.109

	x	y	z
x	7.916	3.071	0.000
y	3.071	10.031	0.000
z	0.000	0.000	5.486

<r²>	157.628
(<r²>)^1/2	12.555

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

using model chemistry: B1B95/6-31G**

States and conformations

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