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	hartrees
Energy at 0K	-36.199135
Energy at 298.15K	-36.203438
HF Energy	-36.199135
Nuclear repulsion energy	88.146520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3460	3119	0.00
2	A_g	3386	3052	0.00
3	A_g	3352	3022	0.00
4	A_g	2496	2250	0.00
5	A_g	1798	1621	0.00
6	A_g	1569	1414	0.00
7	A_g	1443	1300	0.00
8	A_g	1192	1074	0.00
9	A_g	766	691	0.00
10	A_g	563	507	0.00
11	A_g	224	202	0.00
12	A_u	1149	1036	0.00
13	A_u	1124	1013	212.53
14	A_u	783	706	19.08
15	A_u	205	184	11.64
16	A_u	46	41	0.20
17	B_g	1154	1041	0.00
18	B_g	1121	1011	0.00
19	B_g	885	798	0.00
20	B_g	495	446	0.00
21	B_u	3460	3119	73.88
22	B_u	3386	3052	54.96
23	B_u	3352	3022	23.84
24	B_u	1822	1643	40.89
25	B_u	1584	1428	7.58
26	B_u	1440	1298	4.22
27	B_u	1295	1168	43.91
28	B_u	1090	982	0.18
29	B_u	574	517	8.80
30	B_u	111	100	4.36

Atom	x (Å)	y (Å)
C1	0.000	0.617
C2	0.000	-0.617
C3	0.000	2.073
C4	0.000	-2.073
C5	1.129	2.819
C6	-1.129	-2.819
H7	-0.966	2.552
H8	0.966	-2.552
H9	2.108	2.369
H10	1.074	3.896
H11	-2.108	-2.369
H12	-1.074	-3.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2340	1.4556	2.6895	2.4740	3.6162	2.1628	3.3130	2.7410	3.4507	3.6550	4.6393
C2	1.2340		2.6895	1.4556	3.6162	2.4740	3.3130	2.1628	3.6550	4.6393	2.7410	3.4507
C3	1.4556	2.6895		4.1451	1.3529	5.0196	1.0787	4.7244	2.1290	2.1165	4.9162	6.0647
C4	2.6895	1.4556	4.1451		5.0196	1.3529	4.7244	1.0787	4.9162	6.0647	2.1290	2.1165
C5	2.4740	3.6162	1.3529	5.0196		6.0722	2.1118	5.3729	1.0780	1.0791	6.1143	7.0669
C6	3.6162	2.4740	5.0196	1.3529	6.0722		5.3729	2.1118	6.1143	7.0669	1.0780	1.0791
H7	2.1628	3.3130	1.0787	4.7244	2.1118	5.3729		5.4575	3.0801	2.4435	5.0514	6.4491
H8	3.3130	2.1628	4.7244	1.0787	5.3729	2.1118	5.4575		5.0514	6.4491	3.0801	2.4435
H9	2.7410	3.6550	2.1290	4.9162	1.0780	6.1143	3.0801	5.0514		1.8448	6.3421	7.0269
H10	3.4507	4.6393	2.1165	6.0647	1.0791	7.0669	2.4435	6.4491	1.8448		7.0269	8.0833
H11	3.6550	2.7410	4.9162	2.1290	6.1143	1.0780	5.0514	3.0801	6.3421	7.0269		1.8448
H12	4.6393	3.4507	6.0647	2.1165	7.0669	1.0791	6.4491	2.4435	7.0269	8.0833	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.465
C1	C3	H7	116.387	C2	C1	C3	180.000
C2	C4	C6	123.465	C2	C4	H8	116.387
C3	C5	H9	121.870	C3	C5	H10	120.570
C4	C6	H11	121.870	C4	C6	H12	120.570
C5	C3	H7	120.148	C6	C4	H8	120.148
H9	C5	H10	117.560	H11	C6	H12	117.560

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

using model chemistry: HF/CEP-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	-1.172
2	C	-1.172
3	C	1.001
4	C	1.001
5	C	-0.475
6	C	-0.475
7	H	0.256
8	H	0.256
9	H	0.224
10	H	0.167
11	H	0.224
12	H	0.167

	x	y	z
x	9.610	5.052	0.000
y	5.052	17.626	0.000
z	0.000	0.000	3.599

<r²>	199.858
(<r²>)^1/2	14.137

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

using model chemistry: HF/CEP-31G

States and conformations

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