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	hartrees
Energy at 0K	-229.146154
Energy at 298.15K	-229.149494
HF Energy	-229.146154
Nuclear repulsion energy	171.865486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3451	3193	0.00
2	A_g	3309	3061	0.00
3	A_g	3293	3047	0.00
4	A_g	2348	2172	0.00
5	A_g	1691	1564	0.00
6	A_g	1498	1386	0.00
7	A_g	1359	1257	0.00
8	A_g	1113	1029	0.00
9	A_g	720	666	0.00
10	A_g	521	482	0.00
11	A_g	217	201	0.00
12	A_u	1032	955	20.60
13	A_u	917	849	35.06
14	A_u	681	630	6.18
15	A_u	180	166	2.01
16	A_u	55	51	0.17
17	B_g	1027	950	0.00
18	B_g	920	851	0.00
19	B_g	688	637	0.00
20	B_g	352	325	0.00
21	B_u	3451	3193	0.01
22	B_u	3309	3061	3.17
23	B_u	3292	3046	94.54
24	B_u	1717	1588	4.66
25	B_u	1516	1402	10.07
26	B_u	1356	1254	7.39
27	B_u	1230	1138	32.08
28	B_u	1037	959	0.24
29	B_u	528	488	3.29
30	B_u	109	101	1.22

Atom	x (Å)	y (Å)
C1	0.000	0.616
C2	0.000	-0.616
C3	0.000	2.066
C4	0.000	-2.066
C5	1.126	2.837
C6	-1.126	-2.837
H7	-0.997	2.557
H8	0.997	-2.557
H9	2.138	2.393
H10	1.064	3.940
H11	-2.138	-2.393
H12	-1.064	-3.940

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2315	1.4508	2.6822	2.4906	3.6319	2.1823	3.3256	2.7802	3.4901	3.6911	4.6780
C2	1.2315		2.6822	1.4508	3.6319	2.4906	3.3256	2.1823	3.6911	4.6780	2.7802	3.4901
C3	1.4508	2.6822		4.1330	1.3648	5.0312	1.1112	4.7297	2.1626	2.1542	4.9457	6.0997
C4	2.6822	1.4508	4.1330		5.0312	1.3648	4.7297	1.1112	4.9457	6.0997	2.1626	2.1542
C5	2.4906	3.6319	1.3648	5.0312		6.1050	2.1419	5.3955	1.1044	1.1045	6.1653	7.1219
C6	3.6319	2.4906	5.0312	1.3648	6.1050		5.3955	2.1419	6.1653	7.1219	1.1044	1.1045
H7	2.1823	3.3256	1.1112	4.7297	2.1419	5.3955		5.4889	3.1391	2.4818	5.0799	6.4970
H8	3.3256	2.1823	4.7297	1.1112	5.3955	2.1419	5.4889		5.0799	6.4970	3.1391	2.4818
H9	2.7802	3.6911	2.1626	4.9457	1.1044	6.1653	3.1391	5.0799		1.8828	6.4180	7.0963
H10	3.4901	4.6780	2.1542	6.0997	1.1045	7.1219	2.4818	6.4970	1.8828		7.0963	8.1617
H11	3.6911	2.7802	4.9457	2.1626	6.1653	1.1044	5.0799	3.1391	6.4180	7.0963		1.8828
H12	4.6780	3.4901	6.0997	2.1542	7.1219	1.1045	6.4970	2.4818	7.0963	8.1617	1.8828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.375
C1	C3	H7	116.189	C2	C1	C3	180.000
C2	C4	C6	124.375	C2	C4	H8	116.189
C3	C5	H9	121.934	C3	C5	H10	121.121
C4	C6	H11	121.934	C4	C6	H12	121.121
C5	C3	H7	119.435	C6	C4	H8	119.435
H9	C5	H10	116.945	H11	C6	H12	116.945

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

using model chemistry: BLYP/STO-3G

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	-0.044
2	C	-0.044
3	C	-0.080
4	C	-0.080
5	C	-0.136
6	C	-0.136
7	H	0.091
8	H	0.091
9	H	0.085
10	H	0.083
11	H	0.085
12	H	0.083

	x	y	z
x	5.543	3.421	0.000
y	3.421	14.676	0.000
z	0.000	0.000	1.053

<r²>	255.788
(<r²>)^1/2	15.993

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

using model chemistry: BLYP/STO-3G

States and conformations

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