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	hartrees
Energy at 0K	-195.274991
Energy at 298.15K	-195.282427
HF Energy	-195.274991
Nuclear repulsion energy	155.611731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3117	13.05
2	A'	3202	3048	29.00
3	A'	3194	3040	16.04
4	A'	3179	3026	8.19
5	A'	3176	3023	4.70
6	A'	3163	3010	3.55
7	A'	3057	2910	28.39
8	A'	1742	1658	14.54
9	A'	1682	1601	6.12
10	A'	1498	1426	8.76
11	A'	1478	1407	17.34
12	A'	1424	1356	3.68
13	A'	1398	1330	2.30
14	A'	1325	1261	0.90
15	A'	1296	1234	2.35
16	A'	1199	1141	1.56
17	A'	1068	1016	0.03
18	A'	975	928	14.33
19	A'	906	862	3.17
20	A'	618	588	5.75
21	A'	388	369	4.41
22	A'	216	206	0.24
23	A"	3114	2964	14.06
24	A"	1487	1415	8.64
25	A"	1060	1009	1.66
26	A"	1042	992	17.20
27	A"	996	948	1.38
28	A"	939	894	60.66
29	A"	807	768	8.20
30	A"	645	614	34.83
31	A"	361	343	0.49
32	A"	140	134	0.00
33	A"	116	110	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.394	0.152	0.000
C2	1.103	-0.209	0.000
C3	0.000	0.738	0.000
C4	-1.313	0.448	0.000
C5	-1.951	-0.904	0.000
H6	2.690	1.198	0.000
H7	3.190	-0.584	0.000
H8	0.861	-1.269	0.000
H9	0.286	1.789	0.000
H10	-2.006	1.287	0.000
H11	-1.227	-1.720	0.000
H12	-2.595	-1.026	0.878
H13	-2.595	-1.026	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3409	2.4647	3.7190	4.4714	1.0864	1.0840	2.0904	2.6688	4.5443	4.0767	5.2006	5.2006
C2	1.3409		1.4537	2.5036	3.1316	2.1207	2.1205	1.0870	2.1581	3.4501	2.7772	3.8871	3.8871
C3	2.4647	1.4537		1.3450	2.5502	2.7288	3.4530	2.1838	1.0885	2.0800	2.7479	3.2584	3.2584
C4	3.7190	2.5036	1.3450		1.4948	4.0727	4.6197	2.7699	2.0869	1.0883	2.1697	2.1413	2.1413
C5	4.4714	3.1316	2.5502	1.4948		5.0944	5.1505	2.8351	3.5006	2.1917	1.0906	1.0957	1.0957
H6	1.0864	2.1207	2.7288	4.0727	5.0944		1.8502	3.0704	2.4757	4.6971	4.8844	5.8002	5.8002
H7	1.0840	2.1205	3.4530	4.6197	5.1505	1.8502		2.4276	3.7499	5.5226	4.5609	5.8674	5.8674
H8	2.0904	1.0870	2.1838	2.7699	2.8351	3.0704	2.4276		3.1109	3.8407	2.1363	3.5735	3.5735
H9	2.6688	2.1581	1.0885	2.0869	3.5006	2.4757	3.7499	3.1109		2.3465	3.8212	4.1221	4.1221
H10	4.5443	3.4501	2.0800	1.0883	2.1917	4.6971	5.5226	3.8407	2.3465		3.1063	2.5429	2.5429
H11	4.0767	2.7772	2.7479	2.1697	1.0906	4.8844	4.5609	2.1363	3.8212	3.1063		1.7671	1.7671
H12	5.2006	3.8871	3.2584	2.1413	1.0957	5.8002	5.8674	3.5735	4.1221	2.5429	1.7671		1.7561
H13	5.2006	3.8871	3.2584	2.1413	1.0957	5.8002	5.8674	3.5735	4.1221	2.5429	1.7671	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.711	C1	C2	H8	118.483
C2	C1	H6	121.427	C2	C1	H7	121.608
C2	C3	C4	126.855	C2	C3	H9	115.441
C3	C2	H8	117.806	C3	C4	C5	127.726
C3	C4	H10	117.083	C4	C3	H9	117.705
C4	C5	H11	113.190	C4	C5	H12	110.566
C4	C5	H13	110.566	C5	C4	H10	115.191
H6	C1	H7	116.964	H11	C5	H12	107.857
H11	C5	H13	107.857	H12	C5	H13	106.531

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

using model chemistry: mPW1PW91/6-31+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	-0.439
2	C	0.041
3	C	-0.114
4	C	-0.070
5	C	-0.700
6	H	0.155
7	H	0.159
8	H	0.143
9	H	0.149
10	H	0.156
11	H	0.162
12	H	0.180
13	H	0.180

	x	y	z	Total
	-0.575	-0.249	0.000	0.627
CHELPG
AIM
ESP

	x	y	z
x	15.543	0.916	0.000
y	0.916	7.836	0.000
z	0.000	0.000	6.096

<r²>	156.344
(<r²>)^1/2	12.504

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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