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	hartrees
Energy at 0K	-193.959288
Energy at 298.15K	-193.966981
Nuclear repulsion energy	157.300946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3044	5.43
2	A	3286	2976	10.28
3	A	3284	2973	8.41
4	A	3246	2939	44.51
5	A	3240	2934	48.06
6	A	3179	2878	24.70
7	A	3174	2874	23.44
8	A	3155	2857	50.03
9	A	2216	2007	45.40
10	A	1620	1467	2.89
11	A	1616	1463	1.84
12	A	1613	1461	5.03
13	A	1602	1451	0.72
14	A	1543	1397	3.42
15	A	1492	1351	24.16
16	A	1464	1325	0.03
17	A	1395	1263	0.26
18	A	1231	1115	0.80
19	A	1205	1091	3.29
20	A	1173	1062	3.84
21	A	1116	1010	1.01
22	A	1061	961	0.16
23	A	999	904	51.16
24	A	998	904	12.95
25	A	896	812	1.34
26	A	849	769	1.90
27	A	689	624	4.26
28	A	578	524	2.62
29	A	395	358	2.26
30	A	376	341	5.54
31	A	275	249	0.01
32	A	167	151	0.18
33	A	111	101	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	0.514	0.000
C2	1.528	-1.002	-0.000
C3	-0.067	1.002	0.000
C4	-1.125	0.260	-0.001
C5	-2.190	-0.474	0.000
H6	1.867	0.937	-0.867
H7	1.867	0.937	0.868
H8	1.067	-1.446	0.876
H9	2.580	-1.268	-0.000
H10	1.067	-1.446	-0.877
H11	-0.206	2.073	0.000
H12	-2.650	-0.791	0.921
H13	-2.651	-0.791	-0.919

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5250	1.5118	2.5023	3.6888	1.0886	1.0886	2.1675	2.1573	2.1675	2.2127	4.3197	4.3211
C2	1.5250		2.5613	2.9379	3.7549	2.1515	2.1515	1.0852	1.0855	1.0852	3.5302	4.2829	4.2841
C3	1.5118	2.5613		1.2930	2.5863	2.1206	2.1205	2.8369	3.4871	2.8370	1.0794	3.2763	3.2775
C4	2.5023	2.9379	1.2930		1.2933	3.1883	3.1885	2.9129	4.0081	2.9128	2.0323	2.0679	2.0681
C5	3.6888	3.7549	2.5863	1.2933		4.3825	4.3821	3.5097	4.8357	3.5103	3.2282	1.0763	1.0763
H6	1.0886	2.1515	2.1206	3.1883	4.3825		1.7354	3.0597	2.4745	2.5139	2.5184	5.1561	4.8382
H7	1.0886	2.1515	2.1205	3.1885	4.3821	1.7354		2.5139	2.4745	3.0597	2.5183	4.8360	5.1570
H8	2.1675	1.0852	2.8369	2.9129	3.5097	3.0597	2.5139		1.7579	1.7531	3.8433	3.7741	4.1805
H9	2.1573	1.0855	3.4871	4.0081	4.8357	2.4745	2.4745	1.7579		1.7579	4.3503	5.3318	5.3331
H10	2.1675	1.0852	2.8370	2.9128	3.5103	2.5139	3.0597	1.7531	1.7579		3.8434	4.1804	3.7760
H11	2.2127	3.5302	1.0794	2.0323	3.2282	2.5184	2.5183	3.8433	4.3503	3.8434		3.8749	3.8761
H12	4.3197	4.2829	3.2763	2.0679	1.0763	5.1561	4.8360	3.7741	5.3318	4.1804	3.8749		1.8396
H13	4.3211	4.2841	3.2775	2.0681	1.0763	4.8382	5.1570	4.1805	5.3331	3.7760	3.8761	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.166	C1	C2	H9	110.324
C1	C2	H10	111.166	C1	C3	C4	126.110
C1	C3	H11	116.287	C2	C1	C3	115.007
C2	C1	H6	109.686	C2	C1	H7	109.686
C3	C1	H6	108.168	C3	C1	H7	108.164
C3	C4	C5	179.545	C4	C3	H11	117.603
C4	C5	H12	121.276	C4	C5	H13	121.292
H6	C1	H7	105.708	H8	C2	H9	108.155
H8	C2	H10	107.753	H9	C2	H10	108.155
H12	C5	H13	117.431

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: HF/6-31G(2df,p)

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	-0.234
2	C	-0.416
3	C	-0.303
4	C	0.296
5	C	-0.501
6	H	0.133
7	H	0.133
8	H	0.141
9	H	0.133
10	H	0.141
11	H	0.153
12	H	0.162
13	H	0.162

	x	y	z	Total
	0.401	0.094	0.001	0.412
CHELPG
AIM
ESP

	x	y	z
x	10.915	2.345	0.000
y	2.345	7.468	0.000
z	0.000	0.000	5.645

<r²>	144.261
(<r²>)^1/2	12.011

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)