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	hartrees
Energy at 0K	-230.526385
Energy at 298.15K	-230.530264
HF Energy	-230.340455
Nuclear repulsion energy	174.714145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3276	3276	0.00
2	A_g	3190	3190	0.00
3	A_g	3177	3177	0.00
4	A_g	2297	2297	0.00
5	A_g	1658	1658	0.00
6	A_g	1503	1503	0.00
7	A_g	1375	1375	0.00
8	A_g	1142	1142	0.00
9	A_g	720	720	0.00
10	A_g	549	549	0.00
11	A_g	234	234	0.00
12	A_u	1033	1033	42.23
13	A_u	967	967	102.66
14	A_u	694	694	11.88
15	A_u	177	177	6.19
16	A_u	43	43	0.14
17	B_g	1029	1029	0.00
18	B_g	967	967	0.00
19	B_g	708	708	0.00
20	B_g	346	346	0.00
21	B_u	3276	3276	18.91
22	B_u	3190	3190	9.25
23	B_u	3177	3177	14.64
24	B_u	1677	1677	18.05
25	B_u	1518	1518	4.06
26	B_u	1375	1375	2.13
27	B_u	1226	1226	27.38
28	B_u	1046	1046	0.20
29	B_u	551	551	6.14
30	B_u	109	109	2.52

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.035
C4	0.000	-2.035
C5	1.114	2.787
C6	-1.114	-2.787
H7	-0.973	2.518
H8	0.973	-2.518
H9	2.101	2.341
H10	1.058	3.868
H11	-2.101	-2.341
H12	-1.058	-3.868

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2194	1.4257	2.6451	2.4456	3.5746	2.1423	3.2757	2.7223	3.4261	3.6222	4.6014
C2	1.2194		2.6451	1.4257	3.5746	2.4456	3.2757	2.1423	3.6222	4.6014	2.7223	3.4261
C3	1.4257	2.6451		4.0707	1.3436	4.9493	1.0865	4.6563	2.1228	2.1164	4.8545	5.9978
C4	2.6451	1.4257	4.0707		4.9493	1.3436	4.6563	1.0865	4.8545	5.9978	2.1228	2.1164
C5	2.4456	3.5746	1.3436	4.9493		6.0026	2.1044	5.3069	1.0830	1.0828	6.0523	7.0007
C6	3.5746	2.4456	4.9493	1.3436	6.0026		5.3069	2.1044	6.0523	7.0007	1.0830	1.0828
H7	2.1423	3.2757	1.0865	4.6563	2.1044	5.3069		5.3993	3.0792	2.4393	4.9882	6.3870
H8	3.2757	2.1423	4.6563	1.0865	5.3069	2.1044	5.3993		4.9882	6.3870	3.0792	2.4393
H9	2.7223	3.6222	2.1228	4.8545	1.0830	6.0523	3.0792	4.9882		1.8492	6.2909	6.9667
H10	3.4261	4.6014	2.1164	5.9978	1.0828	7.0007	2.4393	6.3870	1.8492		6.9667	8.0209
H11	3.6222	2.7223	4.8545	2.1228	6.0523	1.0830	4.9882	3.0792	6.2909	6.9667		1.8492
H12	4.6014	3.4261	5.9978	2.1164	7.0007	1.0828	6.3870	2.4393	6.9667	8.0209	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.017
C1	C3	H7	116.374	C2	C1	C3	180.000
C2	C4	C6	124.017	C2	C4	H8	116.374
C3	C5	H9	121.672	C3	C5	H10	121.066
C4	C6	H11	121.672	C4	C6	H12	121.066
C5	C3	H7	119.609	C6	C4	H8	119.609
H9	C5	H10	117.262	H11	C6	H12	117.262

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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

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