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	hartrees
Energy at 0K	-231.471858
Energy at 298.15K	-231.475506
HF Energy	-230.616283
Nuclear repulsion energy	174.869941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3355	3126	0.00
2	A_g	3268	3044	0.00
3	A_g	3255	3032	0.00
4	A_g	2386	2222	0.00
5	A_g	1712	1595	0.00
6	A_g	1488	1386	0.00
7	A_g	1361	1268	0.00
8	A_g	1119	1042	0.00
9	A_g	736	685	0.00
10	A_g	540	503	0.00
11	A_g	230	214	0.00
12	A_u	1015	945	55.26
13	A_u	936	872	85.26
14	A_u	671	626	10.87
15	A_u	168	157	8.22
16	A_u	29	27	0.05
17	B_g	1012	943	0.00
18	B_g	937	873	0.00
19	B_g	647	603	0.00
20	B_g	242	225	0.00
21	B_u	3355	3126	18.92
22	B_u	3267	3044	19.63
23	B_u	3255	3032	5.40
24	B_u	1736	1617	36.87
25	B_u	1506	1403	5.34
26	B_u	1359	1266	4.52
27	B_u	1238	1153	16.32
28	B_u	1040	969	0.06
29	B_u	537	500	9.35
30	B_u	113	105	2.78

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.039
C4	0.000	-2.039
C5	1.120	2.779
C6	-1.120	-2.779
H7	-0.967	2.524
H8	0.967	-2.524
H9	2.098	2.324
H10	1.067	3.856
H11	-2.098	-2.324
H12	-1.067	-3.856

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2129	1.4327	2.6456	2.4437	3.5654	2.1473	3.2761	2.7116	3.4202	3.6042	4.5882
C2	1.2129		2.6456	1.4327	3.5654	2.4437	3.2761	2.1473	3.6042	4.5882	2.7116	3.4202
C3	1.4327	2.6456		4.0783	1.3418	4.9461	1.0816	4.6642	2.1175	2.1070	4.8415	5.9909
C4	2.6456	1.4327	4.0783		4.9461	1.3418	4.6642	1.0816	4.8415	5.9909	2.1175	2.1070
C5	2.4437	3.5654	1.3418	4.9461		5.9913	2.1022	5.3044	1.0790	1.0786	6.0325	6.9856
C6	3.5654	2.4437	4.9461	1.3418	5.9913		5.3044	2.1022	6.0325	6.9856	1.0790	1.0786
H7	2.1473	3.2761	1.0816	4.6642	2.1022	5.3044		5.4051	3.0718	2.4317	4.9779	6.3803
H8	3.2761	2.1473	4.6642	1.0816	5.3044	2.1022	5.4051		4.9779	6.3803	3.0718	2.4317
H9	2.7116	3.6042	2.1175	4.8415	1.0790	6.0325	3.0718	4.9779		1.8465	6.2622	6.9435
H10	3.4202	4.5882	2.1070	5.9909	1.0786	6.9856	2.4317	6.3803	1.8465		6.9435	8.0017
H11	3.6042	2.7116	4.8415	2.1175	6.0325	1.0790	4.9779	3.0718	6.2622	6.9435		1.8465
H12	4.5882	3.4202	5.9909	2.1070	6.9856	1.0786	6.3803	2.4317	6.9435	8.0017	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.439
C1	C3	H7	116.613	C2	C1	C3	180.000
C2	C4	C6	123.439	C2	C4	H8	116.613
C3	C5	H9	121.647	C3	C5	H10	120.654
C4	C6	H11	121.647	C4	C6	H12	120.654
C5	C3	H7	119.948	C6	C4	H8	119.948
H9	C5	H10	117.699	H11	C6	H12	117.699

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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