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	hartrees
Energy at 0K	-230.608700
Energy at 298.15K	-230.612207
Nuclear repulsion energy	170.130010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	2898	0.00
2	A	2607	2367	0.00
3	A	1522	1382	0.00
4	A	1329	1207	0.00
5	A	581	527	0.00
6	A	11	10	0.00
7	A	3191	2898	70.85
8	A	2470	2243	4.17
9	A	1514	1375	26.98
10	A	996	905	0.23
11	A	3272	2971	21.92
11	A	3272	2971	21.92
12	A	1574	1429	15.93
12	A	1574	1429	15.93
13	A	1140	1035	1.17
13	A	1140	1035	1.17
14	A	439	399	4.50
14	A	439	399	4.50
15	A	110	100	7.00
15	A	110	100	7.00
16	A	3272	2971	0.00
16	A	3272	2971	0.00
17	A	1574	1429	0.00
17	A	1574	1429	0.00
18	A	1135	1031	0.00
18	A	1135	1031	0.00
19	A	619	562	0.00
19	A	619	562	0.00
20	A	278	253	0.00
20	A	278	253	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.696
C2	0.000	0.000	-0.696
C3	0.000	0.000	1.891
C4	0.000	0.000	-1.891
C5	0.000	0.000	3.358
C6	0.000	0.000	-3.358
H7	0.000	1.021	3.740
H8	-0.884	-0.511	3.740
H9	0.884	-0.511	3.740
H10	0.000	1.021	-3.740
H11	0.884	-0.511	-3.740
H12	-0.884	-0.511	-3.740

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3923	1.1953	2.5876	2.6616	4.0539	3.2102	3.2102	3.2102	4.5518	4.5518	4.5518
C2	1.3923		2.5876	1.1953	4.0539	2.6616	4.5518	4.5518	4.5518	3.2102	3.2102	3.2102
C3	1.1953	2.5876		3.7829	1.4663	5.2492	2.1116	2.1116	2.1116	5.7229	5.7229	5.7229
C4	2.5876	1.1953	3.7829		5.2492	1.4663	5.7229	5.7229	5.7229	2.1116	2.1116	2.1116
C5	2.6616	4.0539	1.4663	5.2492		6.7155	1.0904	1.0904	1.0904	7.1704	7.1704	7.1704
C6	4.0539	2.6616	5.2492	1.4663	6.7155		7.1704	7.1704	7.1704	1.0904	1.0904	1.0904
H7	3.2102	4.5518	2.1116	5.7229	1.0904	7.1704		1.7690	1.7690	7.4792	7.6855	7.6855
H8	3.2102	4.5518	2.1116	5.7229	1.0904	7.1704	1.7690		1.7690	7.6855	7.6855	7.4792
H9	3.2102	4.5518	2.1116	5.7229	1.0904	7.1704	1.7690	1.7690		7.6855	7.4792	7.6855
H10	4.5518	3.2102	5.7229	2.1116	7.1704	1.0904	7.4792	7.6855	7.6855		1.7690	1.7690
H11	4.5518	3.2102	5.7229	2.1116	7.1704	1.0904	7.6855	7.6855	7.4792	1.7690		1.7690
H12	4.5518	3.2102	5.7229	2.1116	7.1704	1.0904	7.6855	7.4792	7.6855	1.7690	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.500	C3	C5	H8	110.500
C3	C5	H9	110.500	C4	C6	H10	110.500
C4	C6	H11	110.500	C4	C6	H12	110.500
H7	C5	H8	108.423	H7	C5	H9	108.423
H8	C5	H9	108.423	H10	C6	H11	108.423
H10	C6	H12	108.423	H11	C6	H12	108.423

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	0.250	-0.021
2	C	0.250	-0.021
3	C	-0.456	-0.206
4	C	-0.456	-0.206
5	C	-0.006	0.254
6	C	-0.006	0.254
7	H	0.071	-0.009
8	H	0.071	-0.010
9	H	0.071	-0.010
10	H	0.071	-0.009
11	H	0.071	-0.010
12	H	0.071	-0.010

<r²>	293.598
(<r²>)^1/2	17.135

All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)