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	hartrees
Energy at 0K	-232.097147
Energy at 298.15K	-232.101066
HF Energy	-232.097147
Nuclear repulsion energy	176.056993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3276	3135	0.00
2	A_g	3182	3045	0.00
3	A_g	3169	3033	0.00
4	A_g	2331	2231	0.00
5	A_g	1671	1599	0.00
6	A_g	1442	1380	0.00
7	A_g	1327	1270	0.00
8	A_g	1090	1043	0.00
9	A_g	729	698	0.00
10	A_g	548	525	0.00
11	A_g	230	220	0.00
12	A_u	1017	973	32.48
13	A_u	958	917	96.49
14	A_u	688	659	12.31
15	A_u	181	173	7.63
16	A_u	47	45	0.15
17	B_g	1013	969	0.00
18	B_g	958	917	0.00
19	B_g	717	686	0.00
20	B_g	383	366	0.00
21	B_u	3276	3135	11.48
22	B_u	3182	3045	6.46
23	B_u	3170	3033	15.75
24	B_u	1702	1629	34.63
25	B_u	1463	1400	5.78
26	B_u	1325	1268	3.76
27	B_u	1225	1172	17.85
28	B_u	1021	977	1.72
29	B_u	530	507	10.63
30	B_u	110	105	2.88

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	0.000	-0.604
C3	0.000	2.016
C4	0.000	-2.016
C5	1.099	2.770
C6	-1.099	-2.770
H7	-0.974	2.494
H8	0.974	-2.494
H9	2.086	2.330
H10	1.030	3.848
H11	-2.086	-2.330
H12	-1.030	-3.848

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2078	1.4123	2.6201	2.4286	3.5480	2.1260	3.2471	2.7076	3.4034	3.5999	4.5692
C2	1.2078		2.6201	1.4123	3.5480	2.4286	3.2471	2.1260	3.5999	4.5692	2.7076	3.4034
C3	1.4123	2.6201		4.0323	1.3325	4.9103	1.0846	4.6139	2.1095	2.1013	4.8208	5.9536
C4	2.6201	1.4123	4.0323		4.9103	1.3325	4.6139	1.0846	4.8208	5.9536	2.1095	2.1013
C5	2.4286	3.5480	1.3325	4.9103		5.9594	2.0910	5.2649	1.0805	1.0802	6.0125	6.9514
C6	3.5480	2.4286	4.9103	1.3325	5.9594		5.2649	2.0910	6.0125	6.9514	1.0805	1.0802
H7	2.1260	3.2471	1.0846	4.6139	2.0910	5.2649		5.3543	3.0642	2.4185	4.9503	6.3417
H8	3.2471	2.1260	4.6139	1.0846	5.2649	2.0910	5.3543		4.9503	6.3417	3.0642	2.4185
H9	2.7076	3.5999	2.1095	4.8208	1.0805	6.0125	3.0642	4.9503		1.8488	6.2547	6.9191
H10	3.4034	4.5692	2.1013	5.9536	1.0802	6.9514	2.4185	6.3417	1.8488		6.9191	7.9663
H11	3.5999	2.7076	4.8208	2.1095	6.0125	1.0805	4.9503	3.0642	6.2547	6.9191		1.8488
H12	4.5692	3.4034	5.9536	2.1013	6.9514	1.0802	6.3417	2.4185	6.9191	7.9663	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.435
C1	C3	H7	116.127	C2	C1	C3	180.000
C2	C4	C6	124.435	C2	C4	H8	116.127
C3	C5	H9	121.557	C3	C5	H10	120.786
C4	C6	H11	121.557	C4	C6	H12	120.786
C5	C3	H7	119.439	C6	C4	H8	119.439
H9	C5	H10	117.657	H11	C6	H12	117.657

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

using model chemistry: B1B95/TZVP

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	0.064
2	C	0.064
3	C	-0.216
4	C	-0.216
5	C	-0.262
6	C	-0.262
7	H	0.149
8	H	0.149
9	H	0.140
10	H	0.126
11	H	0.140
12	H	0.126

	x	y	z
x	9.963	4.533	0.000
y	4.533	20.367	0.000
z	0.000	0.000	5.469

<r²>	246.142
(<r²>)^1/2	15.689

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

using model chemistry: B1B95/TZVP

States and conformations

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