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	hartrees
Energy at 0K	-231.854590
Energy at 298.15K	-231.858026
HF Energy	-231.854590
Nuclear repulsion energy	173.633108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3173	0.00
2	A_g	3090	3071	0.00
3	A_g	3072	3053	0.00
4	A_g	2223	2210	0.00
5	A_g	1583	1573	0.00
6	A_g	1375	1367	0.00
7	A_g	1265	1257	0.00
8	A_g	1034	1027	0.00
9	A_g	702	698	0.00
10	A_g	453	450	0.00
11	A_g	169	168	0.00
12	A_u	959	954	37.22
13	A_u	900	894	75.18
14	A_u	659	655	10.76
15	A_u	164	163	6.55
16	A_u	56	56	0.21
17	B_g	954	948	0.00
18	B_g	900	895	0.00
19	B_g	656	652	0.00
20	B_g	251	250	0.00
21	B_u	3192	3173	11.67
22	B_u	3090	3071	5.31
23	B_u	3072	3053	19.57
24	B_u	1623	1613	45.64
25	B_u	1403	1394	5.71
26	B_u	1263	1255	1.77
27	B_u	1196	1188	10.71
28	B_u	982	976	1.80
29	B_u	506	503	12.66
30	B_u	103	103	2.52

Atom	x (Å)	y (Å)
C1	0.000	0.618
C2	0.000	-0.618
C3	0.000	2.036
C4	0.000	-2.036
C5	1.115	2.810
C6	-1.115	-2.810
H7	-0.989	2.523
H8	0.989	-2.523
H9	2.120	2.369
H10	1.036	3.904
H11	-2.120	-2.369
H12	-1.036	-3.904

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2355	1.4180	2.6535	2.4591	3.6041	2.1466	3.2927	2.7493	3.4457	3.6622	4.6388
C2	1.2355		2.6535	1.4180	3.6041	2.4591	3.2927	2.1466	3.6622	4.6388	2.7493	3.4457
C3	1.4180	2.6535		4.0715	1.3571	4.9720	1.1026	4.6647	2.1457	2.1363	4.8879	6.0293
C4	2.6535	1.4180	4.0715		4.9720	1.3571	4.6647	1.1026	4.8879	6.0293	2.1457	2.1363
C5	2.4591	3.6041	1.3571	4.9720		6.0454	2.1234	5.3340	1.0974	1.0970	6.1054	7.0497
C6	3.6041	2.4591	4.9720	1.3571	6.0454		5.3340	2.1234	6.1054	7.0497	1.0974	1.0970
H7	2.1466	3.2927	1.1026	4.6647	2.1234	5.3340		5.4197	3.1127	2.4516	5.0204	6.4269
H8	3.2927	2.1466	4.6647	1.1026	5.3340	2.1234	5.4197		5.0204	6.4269	3.1127	2.4516
H9	2.7493	3.6622	2.1457	4.8879	1.0974	6.1054	3.1127	5.0204		1.8789	6.3572	7.0217
H10	3.4457	4.6388	2.1363	6.0293	1.0970	7.0497	2.4516	6.4269	1.8789		7.0217	8.0781
H11	3.6622	2.7493	4.8879	2.1457	6.1054	1.0974	5.0204	3.1127	6.3572	7.0217		1.8789
H12	4.6388	3.4457	6.0293	2.1363	7.0497	1.0970	6.4269	2.4516	7.0217	8.0781	1.8789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.769
C1	C3	H7	116.216	C2	C1	C3	180.000
C2	C4	C6	124.769	C2	C4	H8	116.216
C3	C5	H9	121.536	C3	C5	H10	120.671
C4	C6	H11	121.536	C4	C6	H12	120.671
C5	C3	H7	119.014	C6	C4	H8	119.014
H9	C5	H10	117.793	H11	C6	H12	117.793

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: PBEPBEultrafine/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.072
2	C	-0.072
3	C	1.167
4	C	1.167
5	C	0.605
6	C	0.605
7	H	-0.700
8	H	-0.700
9	H	-0.504
10	H	-0.496
11	H	-0.504
12	H	-0.496

	x	y	z
x	11.293	4.941	0.000
y	4.941	24.200	0.000
z	0.000	0.000	7.283

<r²>	252.768
(<r²>)^1/2	15.899

All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)