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	hartrees
Energy at 0K	-195.184497
Energy at 298.15K	-195.191858
Nuclear repulsion energy	156.576018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3026	10.50
2	A	3147	3025	23.39
3	A	3140	3019	3.16
4	A	3059	2940	18.61
5	A	3033	2915	36.74
6	A	2089	2008	33.35
7	A	1477	1420	7.23
8	A	1466	1409	0.64
9	A	1445	1389	3.87
10	A	1397	1343	3.69
11	A	1350	1298	15.19
12	A	1339	1287	0.01
13	A	1153	1108	2.51
14	A	1088	1045	2.13
15	A	1001	963	0.65
16	A	873	839	10.73
17	A	857	824	41.89
18	A	637	612	2.56
19	A	361	347	2.82
20	A	153	147	0.29
21	A	3229	3104	2.06
22	A	3143	3021	23.86
23	A	3064	2945	16.64
24	A	1461	1404	7.28
25	A	1271	1222	0.03
26	A	1085	1043	2.37
27	A	1001	962	0.08
28	A	892	857	13.21
29	A	783	752	3.76
30	A	521	501	4.42
31	A	339	326	5.60
32	A	269	258	0.04
33	A	116	111	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	-1.069	0.000
C2	-1.394	0.447	0.000
C3	0.000	1.015	0.000
C4	1.107	0.314	0.000
C5	2.215	-0.383	0.000
H6	-1.930	0.851	0.876
H7	-1.930	0.851	-0.876
H8	-0.962	-1.488	-0.885
H9	-2.503	-1.415	0.000
H10	-0.962	-1.488	0.885
H11	0.090	2.107	0.000
H12	2.697	-0.683	-0.934
H13	2.697	-0.683	0.934

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5173	2.5446	2.9164	3.7395	2.1614	2.1614	1.0992	1.0983	1.0992	3.5339	4.2786	4.2786
C2	1.5173		1.5050	2.5045	3.7032	1.1033	1.1033	2.1712	2.1678	2.1712	2.2261	4.3455	4.3455
C3	2.5446	1.5050		1.3103	2.6191	2.1255	2.1255	2.8234	3.4887	2.8234	1.0958	3.3208	3.3208
C4	2.9164	2.5045	1.3103		1.3087	3.2059	3.2059	2.8827	4.0029	2.8827	2.0617	2.0959	2.0959
C5	3.7395	3.7032	2.6191	1.3087		4.4123	4.4123	3.4784	4.8299	3.4784	3.2735	1.0927	1.0927
H6	2.1614	1.1033	2.1255	3.2059	4.4123		1.7519	3.0835	2.4964	2.5310	2.5342	5.1993	4.8746
H7	2.1614	1.1033	2.1255	3.2059	4.4123	1.7519		2.5310	2.4964	3.0835	2.5342	4.8746	5.1993
H8	1.0992	2.1712	2.8234	2.8827	3.4784	3.0835	2.5310		1.7788	1.7705	3.8485	3.7465	4.1644
H9	1.0983	2.1678	3.4887	4.0029	4.8299	2.4964	2.4964	1.7788		1.7788	4.3736	5.3335	5.3335
H10	1.0992	2.1712	2.8234	2.8827	3.4784	2.5310	3.0835	1.7705	1.7788		3.8485	4.1644	3.7465
H11	3.5339	2.2261	1.0958	2.0617	3.2735	2.5342	2.5342	3.8485	4.3736	3.8485		3.9312	3.9312
H12	4.2786	4.3455	3.3208	2.0959	1.0927	5.1993	4.8746	3.7465	5.3335	4.1644	3.9312		1.8673
H13	4.2786	4.3455	3.3208	2.0959	1.0927	4.8746	5.1993	4.1644	5.3335	3.7465	3.9312	1.8673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	28.174	C1	C2	H9	28.245
C1	C2	H10	28.174	C1	C3	C4	92.696
C1	C3	H11	149.650	C2	C1	C3	32.508
C2	C1	H6	28.639	C2	C1	H7	28.639
C3	C1	H6	52.942	C3	C1	H7	52.942
C3	C4	C5	179.806	C4	C3	H11	117.654
C4	C5	H12	121.305	C4	C5	H13	121.305
H6	C1	H7	47.814	H8	C2	H9	48.403
H8	C2	H10	48.124	H9	C2	H10	48.403
H12	C5	H13	117.390

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

using model chemistry: B1B95/cc-pVDZ

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	-0.047
2	C	-0.048
3	C	-0.188
4	C	0.026
5	C	-0.076
6	H	0.040
7	H	0.040
8	H	0.040
9	H	0.028
10	H	0.040
11	H	0.030
12	H	0.057
13	H	0.057

	x	y	z	Total
	-0.459	0.034	0.000	0.461
CHELPG
AIM
ESP

	x	y	z
x	11.579	-2.159	0.000
y	-2.159	7.637	0.000
z	0.000	0.000	5.795

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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