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	hartrees
Energy at 0K	-231.982551
Energy at 298.15K	-231.986369
HF Energy	-231.674847
Nuclear repulsion energy	175.076418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3266	0.00
2	A_g	3174	3174	0.00
3	A_g	3165	3165	0.00
4	A_g	2269	2269	0.00
5	A_g	1648	1648	0.00
6	A_g	1445	1445	0.00
7	A_g	1328	1328	0.00
8	A_g	1092	1092	0.00
9	A_g	722	722	0.00
10	A_g	533	533	0.00
11	A_g	225	225	0.00
12	A_u	1011	1011	44.65
13	A_u	936	936	76.47
14	A_u	679	679	10.74
15	A_u	178	178	6.57
16	A_u	46	46	0.09
17	B_g	1007	1007	0.00
18	B_g	936	936	0.00
19	B_g	683	683	0.00
20	B_g	343	343	0.00
21	B_u	3266	3266	16.98
22	B_u	3174	3174	15.60
23	B_u	3166	3166	14.21
24	B_u	1676	1676	30.49
25	B_u	1466	1466	5.65
26	B_u	1325	1325	3.92
27	B_u	1222	1222	19.95
28	B_u	1021	1021	0.53
29	B_u	531	531	10.04
30	B_u	110	110	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.029
C4	0.000	-2.029
C5	1.110	2.783
C6	-1.110	-2.783
H7	-0.973	2.512
H8	0.973	-2.512
H9	2.096	2.336
H10	1.045	3.864
H11	-2.096	-2.336
H12	-1.045	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2168	1.4205	2.6373	2.4414	3.5684	2.1375	3.2682	2.7166	3.4187	3.6147	4.5923
C2	1.2168		2.6373	1.4205	3.5684	2.4414	3.2682	2.1375	3.6147	4.5923	2.7166	3.4187
C3	1.4205	2.6373		4.0577	1.3418	4.9382	1.0863	4.6435	2.1186	2.1113	4.8425	5.9843
C4	2.6373	1.4205	4.0577		4.9382	1.3418	4.6435	1.0863	4.8425	5.9843	2.1186	2.1113
C5	2.4414	3.5684	1.3418	4.9382		5.9923	2.1006	5.2963	1.0828	1.0824	6.0405	6.9870
C6	3.5684	2.4414	4.9382	1.3418	5.9923		5.2963	2.1006	6.0405	6.9870	1.0828	1.0824
H7	2.1375	3.2682	1.0863	4.6435	2.1006	5.2963		5.3870	3.0744	2.4290	4.9763	6.3755
H8	3.2682	2.1375	4.6435	1.0863	5.2963	2.1006	5.3870		4.9763	6.3755	3.0744	2.4290
H9	2.7166	3.6147	2.1186	4.8425	1.0828	6.0405	3.0744	4.9763		1.8541	6.2779	6.9502
H10	3.4187	4.5923	2.1113	5.9843	1.0824	6.9870	2.4290	6.3755	1.8541		6.9502	8.0046
H11	3.6147	2.7166	4.8425	2.1186	6.0405	1.0828	4.9763	3.0744	6.2779	6.9502		1.8541
H12	4.5923	3.4187	5.9843	2.1113	6.9870	1.0824	6.3755	2.4290	6.9502	8.0046	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.200
C1	C3	H7	116.379	C2	C1	C3	180.000
C2	C4	C6	124.200	C2	C4	H8	116.379
C3	C5	H9	121.441	C3	C5	H10	120.755
C4	C6	H11	121.441	C4	C6	H12	120.755
C5	C3	H7	119.421	C6	C4	H8	119.421
H9	C5	H10	117.804	H11	C6	H12	117.804

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

using model chemistry: B2PLYP=FULL/6-311G**

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

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

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