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	hartrees
Energy at 0K	-231.834476
Energy at 298.15K	-231.837436
Nuclear repulsion energy	168.660916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2953	2936	0.00
2	A	2305	2292	0.00
3	A	1356	1348	0.00
4	A	1291	1283	0.00
5	A	561	558	0.00
6	A	13	13	0.00
7	A	2952	2935	82.89
8	A	2206	2193	7.34
9	A	1333	1326	24.30
10	A	959	953	7.88
11	A	3027	3009	10.45
11	A	3027	3009	10.44
12	A	1389	1381	15.18
12	A	1389	1381	15.18
13	A	991	985	5.45
13	A	991	985	5.45
14	A	356	354	5.20
14	A	356	354	5.20
15	A	100	100	7.02
15	A	100	99	7.02
16	A	3027	3010	0.00
16	A	3027	3010	0.00
17	A	1389	1381	0.00
17	A	1389	1381	0.00
18	A	985	980	0.00
18	A	985	980	0.00
19	A	543	540	0.00
19	A	543	540	0.00
20	A	237	235	0.00
20	A	237	235	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.918
C4	0.000	0.000	-1.918
C5	0.000	0.000	3.372
C6	0.000	0.000	-3.372
H7	0.000	1.034	3.776
H8	-0.896	-0.517	3.776
H9	0.896	-0.517	3.776
H10	0.000	1.034	-3.776
H11	0.896	-0.517	-3.776
H12	-0.896	-0.517	-3.776

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3672	1.2341	2.6013	2.6881	4.0553	3.2605	3.2605	3.2605	4.5777	4.5777	4.5777
C2	1.3672		2.6013	1.2341	4.0553	2.6881	4.5777	4.5777	4.5777	3.2605	3.2605	3.2605
C3	1.2341	2.6013		3.8354	1.4541	5.2894	2.1266	2.1266	2.1266	5.7866	5.7866	5.7866
C4	2.6013	1.2341	3.8354		5.2894	1.4541	5.7866	5.7866	5.7866	2.1266	2.1266	2.1266
C5	2.6881	4.0553	1.4541	5.2894		6.7435	1.1105	1.1105	1.1105	7.2219	7.2219	7.2219
C6	4.0553	2.6881	5.2894	1.4541	6.7435		7.2219	7.2219	7.2219	1.1105	1.1105	1.1105
H7	3.2605	4.5777	2.1266	5.7866	1.1105	7.2219		1.7916	1.7916	7.5514	7.7611	7.7611
H8	3.2605	4.5777	2.1266	5.7866	1.1105	7.2219	1.7916		1.7916	7.7611	7.7611	7.5514
H9	3.2605	4.5777	2.1266	5.7866	1.1105	7.2219	1.7916	1.7916		7.7611	7.5514	7.7611
H10	4.5777	3.2605	5.7866	2.1266	7.2219	1.1105	7.5514	7.7611	7.7611		1.7916	1.7916
H11	4.5777	3.2605	5.7866	2.1266	7.2219	1.1105	7.7611	7.7611	7.5514	1.7916		1.7916
H12	4.5777	3.2605	5.7866	2.1266	7.2219	1.1105	7.7611	7.5514	7.7611	1.7916	1.7916

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	111.333	C3	C5	H8	111.333
C3	C5	H9	111.333	C4	C6	H10	111.333
C4	C6	H11	111.333	C4	C6	H12	111.333
H7	C5	H8	107.547	H7	C5	H9	107.547
H8	C5	H9	107.547	H10	C6	H11	107.547
H10	C6	H12	107.547	H11	C6	H12	107.547

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

using model chemistry: PBEPBE/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
1	C	0.334
2	C	0.334
3	C	-0.504
4	C	-0.504
5	C	-0.049
6	C	-0.049
7	H	0.073
8	H	0.073
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073

<r²>	297.117
(<r²>)^1/2	17.237

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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