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	hartrees
Energy at 0K	-194.026751
Energy at 298.15K	-194.034614
HF Energy	-194.026751
Nuclear repulsion energy	156.216570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3358	3044	17.88
2	A	3288	2980	2.89
3	A	3274	2968	4.75
4	A	3162	2866	25.08
5	A	1845	1673	0.81
6	A	1601	1451	5.63
7	A	1568	1421	0.00
8	A	1426	1292	0.10
9	A	1364	1237	0.00
10	A	1180	1069	7.45
11	A	1124	1019	4.68
12	A	1072	972	60.83
13	A	980	888	3.47
14	A	731	663	11.37
15	A	401	364	0.60
16	A	321	291	0.12
17	A	97	88	0.00
18	B	3358	3044	22.53
19	B	3287	2979	7.76
20	B	3274	2968	31.74
21	B	3197	2898	16.95
22	B	1835	1663	31.04
23	B	1576	1428	7.03
24	B	1441	1306	4.26
25	B	1417	1285	6.93
26	B	1264	1146	2.90
27	B	1136	1030	11.25
28	B	1071	971	58.62
29	B	1030	933	0.92
30	B	971	880	6.28
31	B	671	608	12.45
32	B	485	440	3.55
33	B	111	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
C2	0.000	1.248	-0.179
C3	0.000	-1.248	-0.179
C4	0.945	2.158	-0.173
C5	-0.945	-2.158	-0.173
H6	-0.873	-0.003	1.303
H7	0.873	0.003	1.303
H8	-0.847	1.376	-0.831
H9	0.847	-1.376	-0.831
H10	0.887	3.028	-0.797
H11	-0.887	-3.028	-0.797
H12	1.808	2.069	0.459
H13	-1.808	-2.069	0.459

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5040	1.5040	2.4987	2.4987	1.0845	1.0845	2.1985	2.1985	3.4759	3.4759	2.7553	2.7553
C2	1.5040		2.4958	1.3118	3.5345	2.1276	2.1238	1.0762	2.8332	2.0830	4.4108	2.0864	3.8315
C3	1.5040	2.4958		3.5345	1.3118	2.1238	2.1276	2.8332	1.0762	4.4108	2.0830	3.8315	2.0864
C4	2.4987	1.3118	3.5345		4.7114	3.1867	2.6131	2.0626	3.5961	1.0725	5.5357	1.0743	5.0841
C5	2.4987	3.5345	1.3118	4.7114		2.6131	3.1867	3.5961	2.0626	5.5357	1.0725	5.0841	1.0743
H6	1.0845	2.1276	2.1238	3.1867	2.6131		1.7459	2.5411	3.0656	4.0868	3.6829	3.4924	2.4198
H7	1.0845	2.1238	2.1276	2.6131	3.1867	1.7459		3.0656	2.5411	3.6829	4.0868	2.4198	3.4924
H8	2.1985	1.0762	2.8332	2.0626	3.5961	2.5411	3.0656		3.2319	2.3959	4.4047	3.0326	3.8022
H9	2.1985	2.8332	1.0762	3.5961	2.0626	3.0656	2.5411	3.2319		4.4047	2.3959	3.8022	3.0326
H10	3.4759	2.0830	4.4108	1.0725	5.5357	4.0868	3.6829	2.3959	4.4047		6.3113	1.8296	5.9017
H11	3.4759	4.4108	2.0830	5.5357	1.0725	3.6829	4.0868	4.4047	2.3959	6.3113		5.9017	1.8296
H12	2.7553	2.0864	3.8315	1.0743	5.0841	3.4924	2.4198	3.0326	3.8022	1.8296	5.9017		5.4960
H13	2.7553	3.8315	2.0864	5.0841	1.0743	2.4198	3.4924	3.8022	3.0326	5.9017	1.8296	5.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.956	C1	C2	H8	115.883
C1	C3	C5	124.956	C1	C3	H9	115.883
C2	C1	C3	112.138	C2	C1	H6	109.490
C2	C1	H7	109.190	C2	C4	H10	121.453
C2	C4	H12	121.633	C3	C1	H6	109.190
C3	C1	H7	109.490	C3	C5	H11	121.453
C3	C5	H13	121.633	C4	C2	H8	119.159
C5	C3	H9	119.159	H6	C1	H7	107.219
H10	C4	H12	116.914	H11	C5	H13	116.914

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

using model chemistry: HF/Def2TZVPP

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	0.036
2	C	-0.115
3	C	-0.115
4	C	-0.163
5	C	-0.163
6	H	0.059
7	H	0.059
8	H	0.074
9	H	0.074
10	H	0.072
11	H	0.072
12	H	0.055
13	H	0.055

	x	y	z
x	8.943	2.908	0.000
y	2.908	11.087	0.000
z	0.000	0.000	6.773

<r²>	157.777
(<r²>)^1/2	12.561

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

using model chemistry: HF/Def2TZVPP

States and conformations

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