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	hartrees
Energy at 0K	-194.127291
Energy at 298.15K	-194.134851
HF Energy	-194.127291
Nuclear repulsion energy	155.325895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3080	6.92
2	A	3145	2979	0.82
3	A	3138	2972	6.72
4	A	3107	2943	10.82
5	A	1745	1652	0.17
6	A	1540	1459	11.63
7	A	1504	1424	0.01
8	A	1350	1279	0.00
9	A	1315	1246	0.00
10	A	1120	1061	0.57
11	A	1067	1011	3.84
12	A	1014	960	62.14
13	A	930	881	7.60
14	A	702	665	9.38
15	A	382	362	0.33
16	A	313	297	0.47
17	A	57	54	0.05
18	B	3252	3080	11.08
19	B	3159	2992	13.78
20	B	3145	2979	5.88
21	B	3130	2965	2.61
22	B	1728	1637	15.74
23	B	1500	1421	4.82
24	B	1371	1298	0.86
25	B	1348	1277	1.55
26	B	1195	1132	3.77
27	B	1068	1012	6.39
28	B	1012	958	65.35
29	B	976	924	0.72
30	B	931	882	9.81
31	B	635	602	16.20
32	B	475	450	2.18
33	B	83	79	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.694
C2	0.000	1.243	-0.175
C3	0.000	-1.243	-0.175
C4	0.978	2.143	-0.192
C5	-0.978	-2.143	-0.192
H6	-0.889	-0.009	1.337
H7	0.889	0.009	1.337
H8	-0.862	1.351	-0.830
H9	0.862	-1.351	-0.830
H10	0.948	3.011	-0.841
H11	-0.948	-3.011	-0.841
H12	1.848	2.046	0.452
H13	-1.848	-2.046	0.452

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5169	1.5169	2.5166	2.5166	1.0972	1.0972	2.2118	2.2118	3.5104	3.5104	2.7671	2.7671
C2	1.5169		2.4866	1.3290	3.5248	2.1555	2.1449	1.0879	2.8114	2.1139	4.4095	2.1097	3.8241
C3	1.5169	2.4866		3.5248	1.3290	2.1449	2.1555	2.8114	1.0879	4.4095	2.1139	3.8241	2.1097
C4	2.5166	1.3290	3.5248		4.7114	3.2334	2.6266	2.1022	3.5543	1.0845	5.5408	1.0863	5.0935
C5	2.5166	3.5248	1.3290	4.7114		2.6266	3.2334	3.5543	2.1022	5.5408	1.0845	5.0935	1.0863
H6	1.0972	2.1555	2.1449	3.2334	2.6266		1.7777	2.5593	3.0926	4.1525	3.7095	3.5347	2.4187
H7	1.0972	2.1449	2.1555	2.6266	3.2334	1.7777		3.0926	2.5593	3.7095	4.1525	2.4187	3.5347
H8	2.2118	1.0879	2.8114	2.1022	3.5543	2.5593	3.0926		3.2057	2.4561	4.3635	3.0769	3.7624
H9	2.2118	2.8114	1.0879	3.5543	2.1022	3.0926	2.5593	3.2057		4.3635	2.4561	3.7624	3.0769
H10	3.5104	2.1139	4.4095	1.0845	5.5408	4.1525	3.7095	2.4561	4.3635		6.3141	1.8473	5.9213
H11	3.5104	4.4095	2.1139	5.5408	1.0845	3.7095	4.1525	4.3635	2.4561	6.3141		5.9213	1.8473
H12	2.7671	2.1097	3.8241	1.0863	5.0935	3.5347	2.4187	3.0769	3.7624	1.8473	5.9213		5.5131
H13	2.7671	3.8241	2.1097	5.0935	1.0863	2.4187	3.5347	3.7624	3.0769	5.9213	1.8473	5.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.195	C1	C2	H8	115.242
C1	C3	C5	124.195	C1	C3	H9	115.242
C2	C1	C3	110.088	C2	C1	H6	110.049
C2	C1	H7	109.211	C2	C4	H10	121.964
C2	C4	H12	121.401	C3	C1	H6	109.211
C3	C1	H7	110.049	C3	C5	H11	121.964
C3	C5	H13	121.401	C4	C2	H8	120.542
C5	C3	H9	120.542	H6	C1	H7	108.205
H10	C4	H12	116.634	H11	C5	H13	116.634

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

using model chemistry: M06-2X/3-21G*

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	-0.497
2	C	-0.176
3	C	-0.176
4	C	-0.391
5	C	-0.391
6	H	0.217
7	H	0.217
8	H	0.209
9	H	0.209
10	H	0.199
11	H	0.199
12	H	0.191
13	H	0.191

	x	y	z
x	7.422	3.083	0.000
y	3.083	8.923	0.000
z	0.000	0.000	4.812

<r²>	157.166
(<r²>)^1/2	12.537

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

using model chemistry: M06-2X/3-21G*

States and conformations

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