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	hartrees
Energy at 0K	-228.977615
Energy at 298.15K	-228.981014
HF Energy	-228.977615
Nuclear repulsion energy	172.558523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3493	3192	0.00
2	A_g	3350	3060	0.00
3	A_g	3332	3044	0.00
4	A_g	2382	2176	0.00
5	A_g	1714	1566	0.00
6	A_g	1503	1373	0.00
7	A_g	1364	1247	0.00
8	A_g	1115	1019	0.00
9	A_g	734	671	0.00
10	A_g	532	486	0.00
11	A_g	220	201	0.00
12	A_u	1041	951	22.26
13	A_u	928	848	38.29
14	A_u	689	629	7.31
15	A_u	182	166	2.23
16	A_u	55	51	0.19
17	B_g	1036	946	0.00
18	B_g	930	850	0.00
19	B_g	699	638	0.00
20	B_g	359	328	0.00
21	B_u	3493	3192	0.64
22	B_u	3350	3060	4.43
23	B_u	3331	3043	115.47
24	B_u	1744	1593	3.32
25	B_u	1523	1391	8.48
26	B_u	1361	1243	8.91
27	B_u	1251	1143	30.01
28	B_u	1045	954	0.16
29	B_u	530	485	2.80
30	B_u	110	100	1.35

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.057
C4	0.000	-2.057
C5	1.123	2.823
C6	-1.123	-2.823
H7	-0.995	2.547
H8	0.995	-2.547
H9	2.131	2.377
H10	1.061	3.924
H11	-2.131	-2.377
H12	-1.061	-3.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2298	1.4420	2.6717	2.4773	3.6167	2.1735	3.3150	2.7655	3.4749	3.6735	4.6611
C2	1.2298		2.6717	1.4420	3.6167	2.4773	3.3150	2.1735	3.6735	4.6611	2.7655	3.4749
C3	1.4420	2.6717		4.1137	1.3595	5.0075	1.1091	4.7104	2.1551	2.1476	4.9197	6.0740
C4	2.6717	1.4420	4.1137		5.0075	1.3595	4.7104	1.1091	4.9197	6.0740	2.1551	2.1476
C5	2.4773	3.6167	1.3595	5.0075		6.0765	2.1356	5.3720	1.1023	1.1024	6.1346	7.0916
C6	3.6167	2.4773	5.0075	1.3595	6.0765		5.3720	2.1356	6.1346	7.0916	1.1023	1.1024
H7	2.1735	3.3150	1.1091	4.7104	2.1356	5.3720		5.4694	3.1305	2.4743	5.0541	6.4714
H8	3.3150	2.1735	4.7104	1.1091	5.3720	2.1356	5.4694		5.0541	6.4714	3.1305	2.4743
H9	2.7655	3.6735	2.1551	4.9197	1.1023	6.1346	3.1305	5.0541		1.8804	6.3854	7.0637
H10	3.4749	4.6611	2.1476	6.0740	1.1024	7.0916	2.4743	6.4714	1.8804		7.0637	8.1295
H11	3.6735	2.7655	4.9197	2.1551	6.1346	1.1023	5.0541	3.1305	6.3854	7.0637		1.8804
H12	4.6611	3.4749	6.0740	2.1476	7.0916	1.1024	6.4714	2.4743	7.0637	8.1295	1.8804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.307
C1	C3	H7	116.251	C2	C1	C3	180.000
C2	C4	C6	124.307	C2	C4	H8	116.251
C3	C5	H9	121.839	C3	C5	H10	121.107
C4	C6	H11	121.839	C4	C6	H12	121.107
C5	C3	H7	119.443	C6	C4	H8	119.443
H9	C5	H10	117.054	H11	C6	H12	117.054

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

using model chemistry: PBEPBE/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	-0.090
4	C	-0.090
5	C	-0.149
6	C	-0.149
7	H	0.100
8	H	0.100
9	H	0.093
10	H	0.090
11	H	0.093
12	H	0.090

	x	y	z
x	5.402	3.333	0.000
y	3.333	14.396	0.000
z	0.000	0.000	1.038

<r²>	253.539
(<r²>)^1/2	15.923

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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