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	hartrees
Energy at 0K	-231.876754
Energy at 298.15K	-231.880457
HF Energy	-231.876754
Nuclear repulsion energy	174.444141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3140	0.00
2	A_g	3081	3049	0.00
3	A_g	3057	3025	0.00
4	A_g	2224	2201	0.00
5	A_g	1595	1579	0.00
6	A_g	1396	1382	0.00
7	A_g	1284	1271	0.00
8	A_g	1058	1047	0.00
9	A_g	711	704	0.00
10	A_g	518	513	0.00
11	A_g	215	213	0.00
12	A_u	966	956	45.38
13	A_u	878	868	82.59
14	A_u	657	650	13.27
15	A_u	176	174	6.33
16	A_u	57	56	0.16
17	B_g	960	950	0.00
18	B_g	879	870	0.00
19	B_g	675	668	0.00
20	B_g	359	355	0.00
21	B_u	3173	3140	22.72
22	B_u	3081	3049	12.80
23	B_u	3057	3026	28.00
24	B_u	1632	1615	31.87
25	B_u	1421	1407	5.27
26	B_u	1283	1269	2.03
27	B_u	1204	1192	14.10
28	B_u	996	985	2.38
29	B_u	516	511	10.13
30	B_u	106	105	2.47

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.026
C4	0.000	-2.026
C5	1.109	2.798
C6	-1.109	-2.798
H7	-0.985	2.511
H8	0.985	-2.511
H9	2.110	2.361
H10	1.033	3.887
H11	-2.110	-2.361
H12	-1.033	-3.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2256	1.4134	2.6390	2.4501	3.5861	2.1388	3.2756	2.7400	3.4337	3.6462	4.6172
C2	1.2256		2.6390	1.4134	3.5861	2.4501	3.2756	2.1388	3.6462	4.6172	2.7400	3.4337
C3	1.4134	2.6390		4.0524	1.3506	4.9497	1.0978	4.6432	2.1362	2.1287	4.8681	6.0031
C4	2.6390	1.4134	4.0524		4.9497	1.3506	4.6432	1.0978	4.8681	6.0031	2.1362	2.1287
C5	2.4501	3.5861	1.3506	4.9497		6.0187	2.1128	5.3105	1.0924	1.0921	6.0803	7.0197
C6	3.5861	2.4501	4.9497	1.3506	6.0187		5.3105	2.1128	6.0803	7.0197	1.0924	1.0921
H7	2.1388	3.2756	1.0978	4.6432	2.1128	5.3105		5.3950	3.0983	2.4425	5.0005	6.3988
H8	3.2756	2.1388	4.6432	1.0978	5.3105	2.1128	5.3950		5.0005	6.3988	3.0983	2.4425
H9	2.7400	3.6462	2.1362	4.8681	1.0924	6.0803	3.0983	5.0005		1.8678	6.3327	6.9943
H10	3.4337	4.6172	2.1287	6.0031	1.0921	7.0197	2.4425	6.3988	1.8678		6.9943	8.0445
H11	3.6462	2.7400	4.8681	2.1362	6.0803	1.0924	5.0005	3.0983	6.3327	6.9943		1.8678
H12	4.6172	3.4337	6.0031	2.1287	7.0197	1.0921	6.3988	2.4425	6.9943	8.0445	1.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.838
C1	C3	H7	116.224	C2	C1	C3	180.000
C2	C4	C6	124.838	C2	C4	H8	116.224
C3	C5	H9	121.595	C3	C5	H10	120.889
C4	C6	H11	121.595	C4	C6	H12	120.889
C5	C3	H7	118.937	C6	C4	H8	118.937
H9	C5	H10	117.516	H11	C6	H12	117.516

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.038
2	C	0.038
3	C	-0.290
4	C	-0.290
5	C	-0.389
6	C	-0.389
7	H	0.213
8	H	0.213
9	H	0.215
10	H	0.214
11	H	0.215
12	H	0.214

	x	y	z
x	9.746	4.818	0.000
y	4.818	21.958	0.000
z	0.000	0.000	4.236

<r²>	250.284
(<r²>)^1/2	15.820

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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