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	hartrees
Energy at 0K	-195.304568
Energy at 298.15K	-195.312041
HF Energy	-195.304568
Nuclear repulsion energy	156.101529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3106	12.58
2	A'	3161	3040	29.45
3	A'	3154	3033	10.44
4	A'	3139	3019	8.51
5	A'	3136	3016	4.57
6	A'	3122	3002	2.93
7	A'	3025	2909	25.76
8	A'	1720	1653	12.60
9	A'	1665	1601	4.13
10	A'	1484	1427	6.41
11	A'	1466	1410	17.66
12	A'	1411	1357	2.85
13	A'	1390	1336	2.06
14	A'	1318	1268	0.78
15	A'	1286	1236	2.14
16	A'	1191	1145	1.26
17	A'	1060	1019	0.08
18	A'	967	930	13.85
19	A'	898	864	3.65
20	A'	616	593	5.30
21	A'	386	371	4.40
22	A'	214	206	0.24
23	A"	3070	2952	15.36
24	A"	1472	1416	6.80
25	A"	1055	1015	0.76
26	A"	1042	1002	15.10
27	A"	996	958	0.81
28	A"	936	900	47.15
29	A"	807	776	6.35
30	A"	646	621	28.35
31	A"	362	348	0.30
32	A"	147	141	0.00
33	A"	122	118	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	0.149	0.000
C2	1.099	-0.208	0.000
C3	0.000	0.736	0.000
C4	-1.307	0.448	0.000
C5	-1.944	-0.901	0.000
H6	2.682	1.192	0.000
H7	3.179	-0.587	0.000
H8	0.856	-1.266	0.000
H9	0.286	1.785	0.000
H10	-1.999	1.286	0.000
H11	-1.222	-1.715	0.000
H12	-2.589	-1.022	0.876
H13	-2.589	-1.022	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3345	2.4565	3.7047	4.4546	1.0847	1.0823	2.0833	2.6615	4.5296	4.0607	5.1843	5.1843
C2	1.3345		1.4492	2.4944	3.1211	2.1132	2.1138	1.0854	2.1525	3.4398	2.7680	3.8769	3.8769
C3	2.4565	1.4492		1.3389	2.5415	2.7205	3.4433	2.1772	1.0869	2.0735	2.7397	3.2497	3.2497
C4	3.7047	2.4944	1.3389		1.4913	4.0583	4.6040	2.7596	2.0800	1.0866	2.1652	2.1377	2.1377
C5	4.4546	3.1211	2.5415	1.4913		5.0775	5.1324	2.8235	3.4907	2.1871	1.0887	1.0943	1.0943
H6	1.0847	2.1132	2.7205	4.0583	5.0775		1.8474	3.0621	2.4683	4.6824	4.8681	5.7836	5.7836
H7	1.0823	2.1138	3.4433	4.6040	5.1324	1.8474		2.4201	3.7410	5.5064	4.5433	5.8496	5.8496
H8	2.0833	1.0854	2.1772	2.7596	2.8235	3.0621	2.4201		3.1033	3.8290	2.1260	3.5622	3.5622
H9	2.6615	2.1525	1.0869	2.0800	3.4907	2.4683	3.7410	3.1033		2.3392	3.8116	4.1121	4.1121
H10	4.5296	3.4398	2.0735	1.0866	2.1871	4.6824	5.5064	3.8290	2.3392		3.1003	2.5378	2.5378
H11	4.0607	2.7680	2.7397	2.1652	1.0887	4.8681	4.5433	2.1260	3.8116	3.1003		1.7650	1.7650
H12	5.1843	3.8769	3.2497	2.1377	1.0943	5.7836	5.8496	3.5622	4.1121	2.5378	1.7650		1.7519
H13	5.1843	3.8769	3.2497	2.1377	1.0943	5.7836	5.8496	3.5622	4.1121	2.5378	1.7650	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.827	C1	C2	H8	118.474
C2	C1	H6	121.391	C2	C1	H7	121.647
C2	C3	C4	126.894	C2	C3	H9	115.412
C3	C2	H8	117.699	C3	C4	C5	127.711
C3	C4	H10	117.115	C4	C3	H9	117.694
C4	C5	H11	113.194	C4	C5	H12	110.598
C4	C5	H13	110.598	C5	C4	H10	115.174
H6	C1	H7	116.962	H11	C5	H12	107.906
H11	C5	H13	107.906	H12	C5	H13	106.354

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.277
2	C	-0.064
3	C	-0.097
4	C	-0.132
5	C	-0.248
6	H	0.104
7	H	0.111
8	H	0.110
9	H	0.103
10	H	0.108
11	H	0.088
12	H	0.098
13	H	0.098

	x	y	z	Total
	-0.541	-0.244	0.000	0.593
CHELPG
AIM
ESP

	x	y	z
x	15.304	0.909	0.000
y	0.909	8.102	0.000
z	0.000	0.000	5.501

<r²>	155.279
(<r²>)^1/2	12.461

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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