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	hartrees
Energy at 0K	-194.561100
Energy at 298.15K	-194.567278
HF Energy	-194.561100
Nuclear repulsion energy	146.596258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3112	13.82
2	A₁	3192	3023	5.23
3	A₁	3184	3016	25.20
4	A₁	3172	3004	6.74
5	A₁	1640	1553	2.02
6	A₁	1458	1381	0.78
7	A₁	1325	1255	2.95
8	A₁	1267	1199	0.47
9	A₁	929	879	0.01
10	A₁	493	467	0.00
11	A₁	204	193	0.11
12	A₂	999	946	0.00
13	A₂	882	835	0.00
14	A₂	597	566	0.00
15	A₂	251	238	0.00
16	B₁	1041	986	39.46
17	B₁	890	843	86.10
18	B₁	840	795	5.04
19	B₁	638	604	9.60
20	B₁	156	147	1.00
21	B₂	3287	3112	3.30
22	B₂	3190	3021	7.09
23	B₂	3173	3005	0.74
24	B₂	1560	1477	0.62
25	B₂	1480	1401	18.32
26	B₂	1322	1252	1.68
27	B₂	1304	1235	0.13
28	B₂	1145	1084	2.37
29	B₂	1012	959	4.94
30	B₂	452	429	4.48

Atom	y (Å)	z (Å)
C1	0.000	0.274
H2	0.000	1.363
C3	1.247	-0.395
C4	-1.247	-0.395
C5	2.454	0.228
C6	-2.454	0.228
H7	1.219	-1.485
H8	-1.219	-1.485
H9	2.525	1.312
H10	3.382	-0.330
H11	-2.525	1.312
H12	-3.382	-0.330

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0892	1.4147	1.4147	2.4539	2.4539	2.1400	2.1400	2.7303	3.4357	2.7303	3.4357
H2	1.0892		2.1552	2.1552	2.7034	2.7034	3.0979	3.0979	2.5259	3.7824	2.5259	3.7824
C3	1.4147	2.1552		2.4931	1.3583	3.7522	1.0900	2.6960	2.1326	2.1366	4.1400	4.6292
C4	1.4147	2.1552	2.4931		3.7522	1.3583	2.6960	1.0900	4.1400	4.6292	2.1326	2.1366
C5	2.4539	2.7034	1.3583	3.7522		4.9070	2.1110	4.0526	1.0860	1.0836	5.0954	5.8623
C6	2.4539	2.7034	3.7522	1.3583	4.9070		4.0526	2.1110	5.0954	5.8623	1.0860	1.0836
H7	2.1400	3.0979	1.0900	2.6960	2.1110	4.0526		2.4389	3.0863	2.4515	4.6737	4.7442
H8	2.1400	3.0979	2.6960	1.0900	4.0526	2.1110	2.4389		4.6737	4.7442	3.0863	2.4515
H9	2.7303	2.5259	2.1326	4.1400	1.0860	5.0954	3.0863	4.6737		1.8521	5.0507	6.1315
H10	3.4357	3.7824	2.1366	4.6292	1.0836	5.8623	2.4515	4.7442	1.8521		6.1315	6.7643
H11	2.7303	2.5259	4.1400	2.1326	5.0954	1.0860	4.6737	3.0863	5.0507	6.1315		1.8521
H12	3.4357	3.7824	4.6292	2.1366	5.8623	1.0836	4.7442	2.4515	6.1315	6.7643	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	124.480	C1	C3	H7	116.791
C1	C4	H6	124.480	C1	C4	H8	116.791
C2	C1	C3	118.217	C2	C1	C4	118.217
C3	C1	C4	123.566	C3	C5	H9	121.095
C3	C5	H10	121.681	C4	H6	H11	121.095
C4	H6	H12	121.681	C5	C3	H7	118.728
H6	C4	H8	118.728	H9	C5	H10	117.225
H11	H6	H12	117.225

All results from a given calculation for C₅H₇ (1,3-pentadienyl radical)

using model chemistry: M06-2X/6-31G*

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	-0.134
2	H	0.153
3	C	-0.115
4	C	-0.115
5	C	-0.377
6	C	-0.377
7	H	0.155
8	H	0.155
9	H	0.161
10	H	0.166
11	H	0.161
12	H	0.166

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7 (1,3-pentadienyl radical)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₇ (1,3-pentadienyl radical)