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	hartrees
Energy at 0K	-232.004107
Energy at 298.15K	-232.007796
HF Energy	-232.004107
Nuclear repulsion energy	174.017521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3153	0.00
2	A_g	3113	3059	0.00
3	A_g	3091	3038	0.00
4	A_g	2228	2190	0.00
5	A_g	1599	1571	0.00
6	A_g	1408	1384	0.00
7	A_g	1292	1270	0.00
8	A_g	1065	1047	0.00
9	A_g	716	704	0.00
10	A_g	502	493	0.00
11	A_g	217	213	0.00
12	A_u	970	953	45.49
13	A_u	891	875	88.12
14	A_u	662	650	14.46
15	A_u	173	170	7.40
16	A_u	46	45	0.12
17	B_g	963	946	0.00
18	B_g	892	876	0.00
19	B_g	680	668	0.00
20	B_g	366	359	0.00
21	B_u	3208	3153	23.05
22	B_u	3113	3059	12.53
23	B_u	3091	3038	28.25
24	B_u	1633	1605	49.76
25	B_u	1434	1409	4.97
26	B_u	1290	1268	1.07
27	B_u	1203	1182	12.01
28	B_u	1000	983	1.29
29	B_u	519	510	10.38
30	B_u	103	101	2.87

Atom	x (Å)	y (Å)
C1	0.017	0.615
C2	-0.017	-0.615
C3	-0.017	2.031
C4	0.017	-2.031
C5	1.078	2.829
C6	-1.078	-2.829
H7	-1.010	2.490
H8	1.010	-2.490
H9	2.085	2.413
H10	0.976	3.913
H11	-2.085	-2.413
H12	-0.976	-3.913

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2297	1.4170	2.6458	2.4555	3.6136	2.1388	3.2600	2.7403	3.4350	3.6856	4.6354
C2	1.2297		2.6458	1.4170	3.6136	2.4555	3.2600	2.1388	3.6856	4.6354	2.7403	3.4350
C3	1.4170	2.6458		4.0626	1.3551	4.9747	1.0942	4.6369	2.1363	2.1278	4.9016	6.0212
C4	2.6458	1.4170	4.0626		4.9747	1.3551	4.6369	1.0942	4.9016	6.0212	2.1363	2.1278
C5	2.4555	3.6136	1.3551	4.9747		6.0551	2.1157	5.3199	1.0893	1.0890	6.1223	7.0481
C6	3.6136	2.4555	4.9747	1.3551	6.0551		5.3199	2.1157	6.1223	7.0481	1.0893	1.0890
H7	2.1388	3.2600	1.0942	4.6369	2.1157	5.3199		5.3751	3.0961	2.4430	5.0197	6.4037
H8	3.2600	2.1388	4.6369	1.0942	5.3199	2.1157	5.3751		5.0197	6.4037	3.0961	2.4430
H9	2.7403	3.6856	2.1363	4.9016	1.0893	6.1223	3.0961	5.0197		1.8658	6.3776	7.0275
H10	3.4350	4.6354	2.1278	6.0212	1.0890	7.0481	2.4430	6.4037	1.8658		7.0275	8.0660
H11	3.6856	2.7403	4.9016	2.1363	6.1223	1.0893	5.0197	3.0961	6.3776	7.0275		1.8658
H12	4.6354	3.4350	6.0212	2.1278	7.0481	1.0890	6.4037	2.4430	7.0275	8.0660	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.747	C1	C3	C5	124.358
C1	C3	H7	116.914	C2	C1	C3	176.747
C2	C4	C6	124.358	C2	C4	H8	116.914
C3	C5	H9	121.514	C3	C5	H10	120.463
C4	C6	H11	121.514	C4	C6	H12	120.463
C5	C3	H7	118.728	C6	C4	H8	118.728
H9	C5	H10	118.024	H11	C6	H12	118.024

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

using model chemistry: B97D3/6-31+G**

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	0.152
2	C	0.152
3	C	-0.218
4	C	-0.218
5	C	-0.405
6	C	-0.405
7	H	0.164
8	H	0.164
9	H	0.156
10	H	0.151
11	H	0.156
12	H	0.151

	x	y	z
x	10.469	5.040	0.000
y	5.040	23.741	0.000
z	0.000	0.000	6.279

<r²>	252.550
(<r²>)^1/2	15.892

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

using model chemistry: B97D3/6-31+G**

States and conformations

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