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	hartrees
Energy at 0K	-232.124652
Energy at 298.15K	-232.127806
Nuclear repulsion energy	170.708974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3026	2910	0.00
2	A	2377	2286	0.00
3	A	1410	1356	0.00
4	A	1299	1249	0.00
5	A	564	542	0.00
6	A	46	44	0.00
7	A	3026	2910	57.03
8	A	2274	2187	7.52
9	A	1401	1347	10.93
10	A	964	927	4.88
11	A	3091	2972	11.43
11	A	3091	2972	11.43
12	A	1465	1409	16.44
12	A	1465	1409	16.43
13	A	1043	1003	2.67
13	A	1043	1003	2.67
14	A	380	366	4.91
14	A	380	366	4.91
15	A	100	97	7.53
15	A	100	97	7.53
16	A	3091	2973	0.00
16	A	3091	2973	0.00
17	A	1465	1409	0.00
17	A	1465	1409	0.00
18	A	1037	997	0.00
18	A	1037	997	0.00
19	A	527	507	0.00
19	A	527	507	0.00
20	A	248	239	0.00
20	A	248	239	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.890
C4	0.000	0.000	-1.890
C5	0.000	0.000	3.337
C6	0.000	0.000	-3.337
H7	0.000	1.020	3.729
H8	-0.884	-0.510	3.729
H9	0.884	-0.510	3.729
H10	0.000	1.020	-3.729
H11	0.884	-0.510	-3.729
H12	-0.884	-0.510	-3.729

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3623	1.2085	2.5708	2.6563	4.0186	3.2141	3.2141	3.2141	4.5266	4.5266	4.5266
C2	1.3623		2.5708	1.2085	4.0186	2.6563	4.5266	4.5266	4.5266	3.2141	3.2141	3.2141
C3	1.2085	2.5708		3.7793	1.4478	5.2271	2.1034	2.1034	2.1034	5.7105	5.7105	5.7105
C4	2.5708	1.2085	3.7793		5.2271	1.4478	5.7105	5.7105	5.7105	2.1034	2.1034	2.1034
C5	2.6563	4.0186	1.4478	5.2271		6.6748	1.0929	1.0929	1.0929	7.1397	7.1397	7.1397
C6	4.0186	2.6563	5.2271	1.4478	6.6748		7.1397	7.1397	7.1397	1.0929	1.0929	1.0929
H7	3.2141	4.5266	2.1034	5.7105	1.0929	7.1397		1.7673	1.7673	7.4579	7.6645	7.6645
H8	3.2141	4.5266	2.1034	5.7105	1.0929	7.1397	1.7673		1.7673	7.6645	7.6645	7.4579
H9	3.2141	4.5266	2.1034	5.7105	1.0929	7.1397	1.7673	1.7673		7.6645	7.4579	7.6645
H10	4.5266	3.2141	5.7105	2.1034	7.1397	1.0929	7.4579	7.6645	7.6645		1.7673	1.7673
H11	4.5266	3.2141	5.7105	2.1034	7.1397	1.0929	7.6645	7.6645	7.4579	1.7673		1.7673
H12	4.5266	3.2141	5.7105	2.1034	7.1397	1.0929	7.6645	7.4579	7.6645	1.7673	1.7673

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	110.993	C3	C5	H8	110.993
C3	C5	H9	110.993	C4	C6	H10	110.993
C4	C6	H11	110.993	C4	C6	H12	110.993
H7	C5	H8	107.907	H7	C5	H9	107.907
H8	C5	H9	107.907	H10	C6	H11	107.907
H10	C6	H12	107.907	H11	C6	H12	107.907

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

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	0.427
2	C	0.427
3	C	-0.465
4	C	-0.465
5	C	-0.302
6	C	-0.302
7	H	0.113
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113

<r²>	290.868
(<r²>)^1/2	17.055

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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