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	hartrees
Energy at 0K	-232.101490
Energy at 298.15K	-232.104621
Nuclear repulsion energy	168.525172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	2915	0.00
2	A	2385	2293	0.00
3	A	1450	1394	0.00
4	A	1302	1251	0.00
5	A	554	532	0.00
6	A	44	42	0.00
7	A	3032	2915	78.32
8	A	2255	2168	2.68
9	A	1447	1391	0.01
10	A	955	918	0.30
11	A	3116	2996	31.66
11	A	3116	2996	31.65
12	A	1505	1447	26.76
12	A	1505	1447	26.76
13	A	1070	1029	7.90
13	A	1070	1029	7.90
14	A	378	363	7.44
14	A	378	363	7.44
15	A	104	100	9.26
15	A	104	100	9.26
16	A	3117	2996	0.00
16	A	3117	2996	0.00
17	A	1505	1447	0.00
17	A	1505	1447	0.00
18	A	1066	1025	0.00
18	A	1066	1025	0.00
19	A	526	506	0.00
19	A	526	506	0.00
20	A	250	240	0.00
20	A	250	240	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.688
C2	0.000	0.000	-0.688
C3	0.000	0.000	1.917
C4	0.000	0.000	-1.917
C5	0.000	0.000	3.385
C6	0.000	0.000	-3.385
H7	0.000	1.025	3.779
H8	-0.888	-0.513	3.779
H9	0.888	-0.513	3.779
H10	0.000	1.025	-3.779
H11	0.888	-0.513	-3.779
H12	-0.888	-0.513	-3.779

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3769	1.2285	2.6054	2.6967	4.0736	3.2559	3.2559	3.2559	4.5834	4.5834	4.5834
C2	1.3769		2.6054	1.2285	4.0736	2.6967	4.5834	4.5834	4.5834	3.2559	3.2559	3.2559
C3	1.2285	2.6054		3.8339	1.4682	5.3021	2.1254	2.1254	2.1254	5.7873	5.7873	5.7873
C4	2.6054	1.2285	3.8339		5.3021	1.4682	5.7873	5.7873	5.7873	2.1254	2.1254	2.1254
C5	2.6967	4.0736	1.4682	5.3021		6.7703	1.0981	1.0981	1.0981	7.2369	7.2369	7.2369
C6	4.0736	2.6967	5.3021	1.4682	6.7703		7.2369	7.2369	7.2369	1.0981	1.0981	1.0981
H7	3.2559	4.5834	2.1254	5.7873	1.0981	7.2369		1.7755	1.7755	7.5576	7.7634	7.7634
H8	3.2559	4.5834	2.1254	5.7873	1.0981	7.2369	1.7755		1.7755	7.7634	7.7634	7.5576
H9	3.2559	4.5834	2.1254	5.7873	1.0981	7.2369	1.7755	1.7755		7.7634	7.5576	7.7634
H10	4.5834	3.2559	5.7873	2.1254	7.2369	1.0981	7.5576	7.7634	7.7634		1.7755	1.7755
H11	4.5834	3.2559	5.7873	2.1254	7.2369	1.0981	7.7634	7.7634	7.5576	1.7755		1.7755
H12	4.5834	3.2559	5.7873	2.1254	7.2369	1.0981	7.7634	7.5576	7.7634	1.7755	1.7755

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	111.007	C3	C5	H8	111.007
C3	C5	H9	111.007	C4	C6	H10	111.007
C4	C6	H11	111.007	C4	C6	H12	111.007
H7	C5	H8	107.893	H7	C5	H9	107.893
H8	C5	H9	107.893	H10	C6	H11	107.893
H10	C6	H12	107.893	H11	C6	H12	107.893

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

using model chemistry: B3LYP/LANL2DZ

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	-0.037
2	C	-0.037
3	C	0.020
4	C	0.020
5	C	-0.700
6	C	-0.700
7	H	0.239
8	H	0.239
9	H	0.239
10	H	0.239
11	H	0.239
12	H	0.239

<r²>	298.194
(<r²>)^1/2	17.268

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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