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	hartrees
Energy at 0K	-195.279803
Energy at 298.15K	-195.287310
HF Energy	-195.279803
Nuclear repulsion energy	155.595781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3096	15.63
2	A	3165	3027	5.17
3	A	3146	3009	3.33
4	A	3036	2904	23.08
5	A	1744	1668	0.99
6	A	1476	1412	8.41
7	A	1448	1385	0.35
8	A	1324	1267	0.14
9	A	1275	1220	0.01
10	A	1095	1047	2.39
11	A	1030	986	9.59
12	A	953	911	41.93
13	A	921	881	11.02
14	A	683	653	11.83
15	A	381	365	0.45
16	A	289	277	0.34
17	A	72	69	0.01
18	B	3237	3096	19.59
19	B	3164	3027	12.60
20	B	3146	3009	24.84
21	B	3082	2948	14.65
22	B	1731	1656	26.20
23	B	1456	1393	6.43
24	B	1339	1281	0.11
25	B	1310	1253	2.86
26	B	1178	1127	3.86
27	B	1034	989	14.49
28	B	979	937	4.56
29	B	949	907	44.82
30	B	901	862	8.41
31	B	608	582	13.59
32	B	461	441	2.91
33	B	93	89	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.245	-0.178
C3	0.000	-1.245	-0.178
C4	0.960	2.158	-0.177
C5	-0.960	-2.158	-0.177
H6	-0.883	-0.005	1.316
H7	0.883	0.005	1.316
H8	-0.857	1.368	-0.837
H9	0.857	-1.368	-0.837
H10	0.910	3.035	-0.813
H11	-0.910	-3.035	-0.813
H12	1.832	2.064	0.464
H13	-1.832	-2.064	0.464

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5044	1.5044	2.5086	2.5086	1.0961	1.0961	2.2061	2.2061	3.4973	3.4973	2.7676	2.7676
C2	1.5044		2.4905	1.3250	3.5365	2.1387	2.1331	1.0883	2.8280	2.1063	4.4222	2.1070	3.8368
C3	1.5044	2.4905		3.5365	1.3250	2.1331	2.1387	2.8280	1.0883	4.4222	2.1063	3.8368	2.1070
C4	2.5086	1.3250	3.5365		4.7247	3.2105	2.6221	2.0885	3.5890	1.0842	5.5568	1.0865	5.1029
C5	2.5086	3.5365	1.3250	4.7247		2.6221	3.2105	3.5890	2.0885	5.5568	1.0842	5.1029	1.0865
H6	1.0961	2.1387	2.1331	3.2105	2.6221		1.7654	2.5541	3.0859	4.1221	3.7040	3.5185	2.4229
H7	1.0961	2.1331	2.1387	2.6221	3.2105	1.7654		3.0859	2.5541	3.7040	4.1221	2.4229	3.5185
H8	2.2061	1.0883	2.8280	2.0885	3.5890	2.5541	3.0859		3.2282	2.4297	4.4037	3.0674	3.7977
H9	2.2061	2.8280	1.0883	3.5890	2.0885	3.0859	2.5541	3.2282		4.4037	2.4297	3.7977	3.0674
H10	3.4973	2.1063	4.4222	1.0842	5.5568	4.1221	3.7040	2.4297	4.4037		6.3378	1.8502	5.9293
H11	3.4973	4.4222	2.1063	5.5568	1.0842	3.7040	4.1221	4.4037	2.4297	6.3378		5.9293	1.8502
H12	2.7676	2.1070	3.8368	1.0865	5.1029	3.5185	2.4229	3.0674	3.7977	1.8502	5.9293		5.5204
H13	2.7676	3.8368	2.1070	5.1029	1.0865	2.4229	3.5185	3.7977	3.0674	5.9293	1.8502	5.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.775	C1	C2	H8	115.682
C1	C3	C5	124.775	C1	C3	H9	115.682
C2	C1	C3	111.729	C2	C1	H6	109.654
C2	C1	H7	109.211	C2	C4	H10	121.594
C2	C4	H12	121.471	C3	C1	H6	109.211
C3	C1	H7	109.654	C3	C5	H11	121.594
C3	C5	H13	121.471	C4	C2	H8	119.535
C5	C3	H9	119.535	H6	C1	H7	107.278
H10	C4	H12	116.935	H11	C5	H13	116.935

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

using model chemistry: wB97X-D/6-311G**

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	-0.231
2	C	-0.144
3	C	-0.144
4	C	-0.224
5	C	-0.224
6	H	0.133
7	H	0.133
8	H	0.118
9	H	0.118
10	H	0.121
11	H	0.121
12	H	0.113
13	H	0.113

	x	y	z
x	8.554	3.036	0.000
y	3.036	10.506	0.000
z	0.000	0.000	6.127

<r²>	157.535
(<r²>)^1/2	12.551

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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