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	hartrees
Energy at 0K	-231.948493
Energy at 298.15K	-231.952357
HF Energy	-231.637132
Nuclear repulsion energy	175.454531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3288	3288	0.00
2	A_g	3195	3195	0.00
3	A_g	3182	3182	0.00
4	A_g	2290	2290	0.00
5	A_g	1653	1653	0.00
6	A_g	1450	1450	0.00
7	A_g	1332	1332	0.00
8	A_g	1092	1092	0.00
9	A_g	722	722	0.00
10	A_g	524	524	0.00
11	A_g	218	218	0.00
12	A_u	1028	1028	30.35
13	A_u	949	949	58.48
14	A_u	696	696	7.32
15	A_u	182	182	4.86
16	A_u	48	48	0.08
17	B_g	1024	1024	0.00
18	B_g	950	950	0.00
19	B_g	717	717	0.00
20	B_g	377	377	0.00
21	B_u	3288	3288	11.42
22	B_u	3195	3195	6.88
23	B_u	3182	3182	18.40
24	B_u	1683	1683	23.94
25	B_u	1471	1471	5.31
26	B_u	1329	1329	4.92
27	B_u	1223	1223	18.54
28	B_u	1023	1023	0.45
29	B_u	526	526	10.63
30	B_u	108	108	1.93

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.022
C4	0.000	-2.022
C5	1.105	2.779
C6	-1.105	-2.779
H7	-0.973	2.504
H8	0.973	-2.504
H9	2.093	2.336
H10	1.040	3.858
H11	-2.093	-2.336
H12	-1.040	-3.858

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2150	1.4150	2.6300	2.4362	3.5619	2.1316	3.2601	2.7144	3.4130	3.6118	4.5852
C2	1.2150		2.6300	1.4150	3.5619	2.4362	3.2601	2.1316	3.6118	4.5852	2.7144	3.4130
C3	1.4150	2.6300		4.0450	1.3392	4.9266	1.0858	4.6299	2.1160	2.1099	4.8351	5.9719
C4	2.6300	1.4150	4.0450		4.9266	1.3392	4.6299	1.0858	4.8351	5.9719	2.1160	2.1099
C5	2.4362	3.5619	1.3392	4.9266		5.9806	2.0967	5.2841	1.0818	1.0816	6.0323	6.9748
C6	3.5619	2.4362	4.9266	1.3392	5.9806		5.2841	2.0967	6.0323	6.9748	1.0818	1.0816
H7	2.1316	3.2601	1.0858	4.6299	2.0967	5.2841		5.3729	3.0705	2.4265	4.9680	6.3624
H8	3.2601	2.1316	4.6299	1.0858	5.2841	2.0967	5.3729		4.9680	6.3624	3.0705	2.4265
H9	2.7144	3.6118	2.1160	4.8351	1.0818	6.0323	3.0705	4.9680		1.8502	6.2730	6.9416
H10	3.4130	4.5852	2.1099	5.9719	1.0816	6.9748	2.4265	6.3624	1.8502		6.9416	7.9918
H11	3.6118	2.7144	4.8351	2.1160	6.0323	1.0818	4.9680	3.0705	6.2730	6.9416		1.8502
H12	4.5852	3.4130	5.9719	2.1099	6.9748	1.0816	6.3624	2.4265	6.9416	7.9918	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.370
C1	C3	H7	116.323	C2	C1	C3	180.000
C2	C4	C6	124.370	C2	C4	H8	116.323
C3	C5	H9	121.503	C3	C5	H10	120.921
C4	C6	H11	121.503	C4	C6	H12	120.921
C5	C3	H7	119.307	C6	C4	H8	119.307
H9	C5	H10	117.576	H11	C6	H12	117.576

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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