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	hartrees
Energy at 0K	-231.562027
Energy at 298.15K	-231.565840
HF Energy	-230.622974
Nuclear repulsion energy	174.962754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3123	0.00
2	A_g	3213	3044	0.00
3	A_g	3199	3031	0.00
4	A_g	2349	2225	0.00
5	A_g	1682	1594	0.00
6	A_g	1459	1382	0.00
7	A_g	1341	1271	0.00
8	A_g	1098	1040	0.00
9	A_g	718	681	0.00
10	A_g	521	494	0.00
11	A_g	215	204	0.00
12	A_u	1029	975	33.72
13	A_u	964	913	58.75
14	A_u	693	657	7.07
15	A_u	180	171	5.29
16	A_u	38	36	0.07
17	B_g	1027	973	0.00
18	B_g	964	913	0.00
19	B_g	707	669	0.00
20	B_g	356	337	0.00
21	B_u	3296	3123	11.61
22	B_u	3213	3044	16.33
23	B_u	3200	3031	3.84
24	B_u	1707	1617	19.13
25	B_u	1475	1398	5.69
26	B_u	1338	1267	7.08
27	B_u	1216	1152	18.44
28	B_u	1023	969	0.07
29	B_u	525	497	8.36
30	B_u	108	102	1.96

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.036
C4	0.000	-2.036
C5	1.114	2.780
C6	-1.114	-2.780
H7	-0.973	2.519
H8	0.973	-2.519
H9	2.097	2.326
H10	1.060	3.861
H11	-2.097	-2.326
H12	-1.060	-3.861

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2113	1.4307	2.6420	2.4426	3.5637	2.1460	3.2721	2.7126	3.4237	3.6046	4.5908
C2	1.2113		2.6420	1.4307	3.5637	2.4426	3.2721	2.1460	3.6046	4.5908	2.7126	3.4237
C3	1.4307	2.6420		4.0727	1.3389	4.9430	1.0856	4.6576	2.1171	2.1103	4.8403	5.9919
C4	2.6420	1.4307	4.0727		4.9430	1.3389	4.6576	1.0856	4.8403	5.9919	2.1171	2.1103
C5	2.4426	3.5637	1.3389	4.9430		5.9887	2.1026	5.3000	1.0830	1.0828	6.0313	6.9873
C6	3.5637	2.4426	4.9430	1.3389	5.9887		5.3000	2.1026	6.0313	6.9873	1.0830	1.0828
H7	2.1460	3.2721	1.0856	4.6576	2.1026	5.3000		5.3997	3.0759	2.4361	4.9735	6.3802
H8	3.2721	2.1460	4.6576	1.0856	5.3000	2.1026	5.3997		4.9735	6.3802	3.0759	2.4361
H9	2.7126	3.6046	2.1171	4.8403	1.0830	6.0313	3.0759	4.9735		1.8525	6.2638	6.9461
H10	3.4237	4.5908	2.1103	5.9919	1.0828	6.9873	2.4361	6.3802	1.8525		6.9461	8.0079
H11	3.6046	2.7126	4.8403	2.1171	6.0313	1.0830	4.9735	3.0759	6.2638	6.9461		1.8525
H12	4.5908	3.4237	5.9919	2.1103	6.9873	1.0828	6.3802	2.4361	6.9461	8.0079	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.714
C1	C3	H7	116.375	C2	C1	C3	180.000
C2	C4	C6	123.714	C2	C4	H8	116.375
C3	C5	H9	121.530	C3	C5	H10	120.880
C4	C6	H11	121.530	C4	C6	H12	120.880
C5	C3	H7	119.911	C6	C4	H8	119.911
H9	C5	H10	117.590	H11	C6	H12	117.590

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

using model chemistry: QCISD/6-31G(2df,p)

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

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