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	hartrees
Energy at 0K	-195.177684
Energy at 298.15K	-195.184875
HF Energy	-195.177684
Nuclear repulsion energy	155.714543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3021	10.18
2	A'	3071	3018	19.34
3	A'	3069	3016	36.90
4	A'	2990	2939	28.31
5	A'	2960	2910	48.03
6	A'	2007	1972	34.46
7	A'	1480	1455	6.18
8	A'	1461	1436	0.50
9	A'	1447	1423	4.93
10	A'	1391	1367	4.57
11	A'	1345	1322	17.15
12	A'	1311	1289	1.74
13	A'	1131	1111	1.84
14	A'	1065	1047	2.45
15	A'	980	963	0.45
16	A'	837	823	33.42
17	A'	826	812	31.31
18	A'	622	611	3.79
19	A'	354	347	4.42
20	A'	148	145	0.61
21	A"	3145	3091	5.79
22	A"	3068	3015	35.98
23	A"	2988	2937	19.78
24	A"	1472	1446	8.42
25	A"	1260	1238	0.14
26	A"	1078	1060	2.39
27	A"	1001	984	0.42
28	A"	872	857	15.96
29	A"	777	764	2.95
30	A"	507	499	4.03
31	A"	327	322	10.55
32	A"	248	243	0.01
33	A"	96	95	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.405	0.447	0.000
C2	-1.468	-1.084	0.000
C3	0.000	1.023	0.000
C4	1.115	0.323	0.000
C5	2.229	-0.379	0.000
H6	-1.940	0.847	0.878
H7	-1.940	0.847	-0.878
H8	-0.968	-1.498	-0.886
H9	-2.511	-1.429	0.000
H10	-0.968	-1.498	0.886
H11	0.078	2.116	0.000
H12	2.713	-0.682	-0.931
H13	2.713	-0.682	0.931

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	1.5182	2.5230	3.7261	1.1034	1.1034	2.1815	2.1783	2.1815	2.2320	4.3699	4.3699
C2	1.5323		2.5680	2.9416	3.7636	2.1728	2.1728	1.0986	1.0985	1.0986	3.5535	4.3023	4.3023
C3	1.5182	2.5680		1.3166	2.6328	2.1368	2.1368	2.8418	3.5099	2.8418	1.0956	3.3366	3.3366
C4	2.5230	2.9416	1.3166		1.3162	3.2216	3.2216	2.9050	4.0273	2.9050	2.0715	2.1046	2.1046
C5	3.7261	3.7636	2.6328	1.3162		4.4328	4.4328	3.5007	4.8547	3.5007	3.2939	1.0925	1.0925
H6	1.1034	2.1728	2.1368	3.2216	4.4328		1.7567	3.0911	2.5057	2.5380	2.5401	5.2210	4.8976
H7	1.1034	2.1728	2.1368	3.2216	4.4328	1.7567		2.5380	2.5057	3.0911	2.5401	4.8976	5.2210
H8	2.1815	1.0986	2.8418	2.9050	3.5007	3.0911	2.5380		1.7808	1.7721	3.8647	3.7702	4.1851
H9	2.1783	1.0985	3.5099	4.0273	4.8547	2.5057	2.5057	1.7808		1.7808	4.3896	5.3585	5.3585
H10	2.1815	1.0986	2.8418	2.9050	3.5007	2.5380	3.0911	1.7721	1.7808		3.8647	4.1851	3.7702
H11	2.2320	3.5535	1.0956	2.0715	3.2939	2.5401	2.5401	3.8647	4.3896	3.8647		3.9546	3.9546
H12	4.3699	4.3023	3.3366	2.1046	1.0925	5.2210	4.8976	3.7702	5.3585	4.1851	3.9546		1.8625
H13	4.3699	4.3023	3.3366	2.1046	1.0925	4.8976	5.2210	4.1851	5.3585	3.7702	3.9546	1.8625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.049	C1	C2	H9	110.602
C1	C2	H10	111.049	C1	C3	C4	125.850
C1	C3	H11	116.104	C2	C1	C3	114.649
C2	C1	H6	109.914	C2	C1	H7	109.914
C3	C1	H6	108.180	C3	C1	H7	108.180
C3	C4	C5	179.458	C4	C3	H11	118.046
C4	C5	H12	121.495	C4	C5	H13	121.495
H6	C1	H7	105.594	H8	C2	H9	108.224
H8	C2	H10	107.571	H9	C2	H10	108.224
H12	C5	H13	117.010

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

using model chemistry: B97D3/6-31+G**

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	-0.377
2	C	-0.587
3	C	-0.593
4	C	0.730
5	C	-0.443
6	H	0.160
7	H	0.160
8	H	0.164
9	H	0.150
10	H	0.164
11	H	0.157
12	H	0.158
13	H	0.158

	x	y	z	Total
	-0.545	0.006	0.000	0.545
CHELPG
AIM
ESP

	x	y	z
x	12.709	-2.103	0.000
y	-2.103	8.728	0.000
z	0.000	0.000	6.691

<r²>	146.520
(<r²>)^1/2	12.105

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

using model chemistry: B97D3/6-31+G**

States and conformations

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