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	hartrees
Energy at 0K	-232.143090
Energy at 298.15K	-232.146993
HF Energy	-232.143090
Nuclear repulsion energy	174.757652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3135	0.00
2	A_g	3178	3052	0.00
3	A_g	3153	3028	0.00
4	A_g	2311	2219	0.00
5	A_g	1670	1604	0.00
6	A_g	1457	1399	0.00
7	A_g	1336	1283	0.00
8	A_g	1099	1056	0.00
9	A_g	732	703	0.00
10	A_g	534	513	0.00
11	A_g	234	225	0.00
12	A_u	1014	973	32.90
13	A_u	934	897	70.97
14	A_u	690	663	9.18
15	A_u	189	181	4.46
16	A_u	52	49	0.07
17	B_g	1008	968	0.00
18	B_g	935	898	0.00
19	B_g	723	695	0.00
20	B_g	401	385	0.00
21	B_u	3264	3135	21.22
22	B_u	3178	3052	9.79
23	B_u	3153	3028	27.57
24	B_u	1699	1632	26.27
25	B_u	1478	1420	4.27
26	B_u	1334	1281	4.16
27	B_u	1228	1179	17.39
28	B_u	1025	984	0.72
29	B_u	530	509	9.16
30	B_u	112	108	2.07

Atom	x (Å)	y (Å)
C1	0.012	0.608
C2	-0.012	-0.608
C3	-0.012	2.027
C4	0.012	-2.027
C5	1.076	2.811
C6	-1.076	-2.811
H7	-0.997	2.494
H8	0.997	-2.494
H9	2.078	2.395
H10	0.982	3.892
H11	-2.078	-2.395
H12	-0.982	-3.892

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2166	1.4190	2.6351	2.4465	3.5885	2.1388	3.2546	2.7315	3.4240	3.6592	4.6088
C2	1.2166		2.6351	1.4190	3.5885	2.4465	3.2546	2.1388	3.6592	4.6088	2.7315	3.4240
C3	1.4190	2.6351		4.0540	1.3418	4.9538	1.0896	4.6322	2.1229	2.1136	4.8807	5.9979
C4	2.6351	1.4190	4.0540		4.9538	1.3418	4.6322	1.0896	4.8807	5.9979	2.1229	2.1136
C5	2.4465	3.5885	1.3418	4.9538		6.0204	2.0972	5.3058	1.0852	1.0849	6.0874	7.0122
C6	3.5885	2.4465	4.9538	1.3418	6.0204		5.3058	2.0972	6.0874	7.0122	1.0852	1.0849
H7	2.1388	3.2546	1.0896	4.6322	2.0972	5.3058		5.3715	3.0768	2.4228	5.0071	6.3860
H8	3.2546	2.1388	4.6322	1.0896	5.3058	2.0972	5.3715		5.0071	6.3860	3.0768	2.4228
H9	2.7315	3.6592	2.1229	4.8807	1.0852	6.0874	3.0768	5.0071		1.8557	6.3421	6.9923
H10	3.4240	4.6088	2.1136	5.9979	1.0849	7.0122	2.4228	6.3860	1.8557		6.9923	8.0280
H11	3.6592	2.7315	4.8807	2.1229	6.0874	1.0852	5.0071	3.0768	6.3421	6.9923		1.8557
H12	4.6088	3.4240	5.9979	2.1136	7.0122	1.0849	6.3860	2.4228	6.9923	8.0280	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.836	C1	C3	C5	124.769
C1	C3	H7	116.379	C2	C1	C3	177.836
C2	C4	C6	124.769	C2	C4	H8	116.379
C3	C5	H9	121.673	C3	C5	H10	120.777
C4	C6	H11	121.673	C4	C6	H12	120.777
C5	C3	H7	118.852	C6	C4	H8	118.852
H9	C5	H10	117.550	H11	C6	H12	117.550

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

using model chemistry: B3LYP/6-31G*

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	0.038
2	C	0.038
3	C	-0.195
4	C	-0.195
5	C	-0.309
6	C	-0.309
7	H	0.161
8	H	0.161
9	H	0.156
10	H	0.151
11	H	0.156
12	H	0.151

	x	y	z
x	8.906	4.420	0.000
y	4.420	20.046	0.000
z	0.000	0.000	3.164

<r²>	250.075
(<r²>)^1/2	15.814

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

using model chemistry: B3LYP/6-31G*

States and conformations

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