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	hartrees
Energy at 0K	-193.902597
Energy at 298.15K	-193.910329
HF Energy	-193.902597
Nuclear repulsion energy	155.410993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3092	42.75
2	A'	3384	3045	25.66
3	A'	3366	3029	48.83
4	A'	3336	3002	16.74
5	A'	3333	2999	9.09
6	A'	3310	2979	20.02
7	A'	3195	2875	58.25
8	A'	1878	1690	14.20
9	A'	1791	1612	9.07
10	A'	1644	1479	11.56
11	A'	1611	1450	13.58
12	A'	1577	1419	5.63
13	A'	1531	1378	0.98
14	A'	1451	1306	0.59
15	A'	1419	1277	2.73
16	A'	1296	1167	2.65
17	A'	1169	1052	0.03
18	A'	1043	939	10.78
19	A'	952	857	1.20
20	A'	666	599	5.42
21	A'	420	378	4.19
22	A'	238	214	0.24
23	A"	3256	2930	45.79
24	A"	1637	1473	10.96
25	A"	1197	1077	0.70
26	A"	1153	1037	4.41
27	A"	1132	1018	18.58
28	A"	1099	989	88.85
29	A"	895	805	16.48
30	A"	710	639	44.64
31	A"	404	364	0.58
32	A"	126	113	0.03
33	A"	109	98	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.402	0.138	0.000
C2	1.113	-0.221	0.000
C3	0.000	0.743	0.000
C4	-1.310	0.461	0.000
C5	-1.970	-0.897	0.000
H6	2.706	1.169	0.000
H7	3.189	-0.593	0.000
H8	0.868	-1.266	0.000
H9	0.292	1.780	0.000
H10	-1.994	1.293	0.000
H11	-1.261	-1.713	0.000
H12	-2.605	-1.007	0.874
H13	-2.605	-1.007	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3383	2.4775	3.7266	4.4928	1.0754	1.0736	2.0798	2.6743	4.5456	4.1040	5.2104	5.2104
C2	1.3383		1.4723	2.5171	3.1560	2.1141	2.1090	1.0742	2.1623	3.4559	2.8038	3.8994	3.8994
C3	2.4775	1.4723		1.3403	2.5634	2.7391	3.4575	2.1892	1.0764	2.0683	2.7610	3.2578	3.2578
C4	3.7266	2.5171	1.3403		1.5098	4.0780	4.6207	2.7800	2.0746	1.0768	2.1745	2.1436	2.1436
C5	4.4928	3.1560	2.5634	1.5098		5.1118	5.1673	2.8616	3.5040	2.1901	1.0808	1.0860	1.0860
H6	1.0754	2.1141	2.7391	4.0780	5.1118		1.8275	3.0514	2.4903	4.7015	4.9032	5.8056	5.8056
H7	1.0736	2.1090	3.4575	4.6207	5.1673	1.8275		2.4164	3.7449	5.5152	4.5882	5.8739	5.8739
H8	2.0798	1.0742	2.1892	2.7800	2.8616	3.0514	2.4164		3.1001	3.8393	2.1751	3.5907	3.5907
H9	2.6743	2.1623	1.0764	2.0746	3.5040	2.4903	3.7449	3.1001		2.3368	3.8220	4.1132	4.1132
H10	4.5456	3.4559	2.0683	1.0768	2.1901	4.7015	5.5152	3.8393	2.3368		3.0939	2.5349	2.5349
H11	4.1040	2.8038	2.7610	2.1745	1.0808	4.9032	4.5882	2.1751	3.8220	3.0939		1.7519	1.7519
H12	5.2104	3.8994	3.2578	2.1436	1.0860	5.8056	5.8739	3.5907	4.1132	2.5349	1.7519		1.7476
H13	5.2104	3.8994	3.2578	2.1436	1.0860	5.8056	5.8739	3.5907	4.1132	2.5349	1.7519	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.577	C1	C2	H8	118.705
C2	C1	H6	121.916	C2	C1	H7	121.568
C2	C3	C4	126.937	C2	C3	H9	115.187
C3	C2	H8	117.719	C3	C4	C5	128.067
C3	C4	H10	117.260	C4	C3	H9	117.876
C4	C5	H11	113.108	C4	C5	H12	110.275
C4	C5	H13	110.275	C5	C4	H10	114.674
H6	C1	H7	116.516	H11	C5	H12	107.907
H11	C5	H13	107.907	H12	C5	H13	107.152

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)

using model chemistry: HF/LANL2DZ

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	-0.514
2	C	-0.069
3	C	-0.154
4	C	-0.134
5	C	-0.602
6	H	0.179
7	H	0.188
8	H	0.181
9	H	0.188
10	H	0.182
11	H	0.179
12	H	0.187
13	H	0.187

	x	y	z	Total
	-0.563	-0.228	0.000	0.608
CHELPG
AIM
ESP

	x	y	z
x	14.467	1.183	0.000
y	1.183	6.453	0.000
z	0.000	0.000	4.038

<r²>	157.480
(<r²>)^1/2	12.549

All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)