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	hartrees
Energy at 0K	-155.378931
Energy at 298.15K	-155.383182
HF Energy	-154.908699
Nuclear repulsion energy	99.989650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3148	2914	0.00
2	A₁'	2474	2291	0.00
3	A₁'	1507	1395	0.00
4	A₁'	751	695	0.00
5	A₁"	16	15	0.00
6	A₂"	3147	2913	51.30
7	A₂"	1502	1391	4.77
8	A₂"	1215	1124	2.69
9	E'	3222	2983	28.43
9	E'	3222	2983	28.43
10	E'	1571	1455	12.02
10	E'	1571	1455	12.02
11	E'	1119	1036	1.72
11	E'	1119	1036	1.72
12	E'	210	195	9.51
12	E'	210	195	9.52
13	E"	3222	2983	0.00
13	E"	3222	2983	0.00
14	E"	1571	1454	0.00
14	E"	1571	1454	0.00
15	E"	1089	1009	0.00
15	E"	1089	1009	0.00
16	E"	338	313	0.00
16	E"	338	313	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	2.066
C4	0.000	0.000	-2.066
H5	0.000	1.019	2.454
H6	-0.882	-0.509	2.454
H7	0.882	-0.509	2.454
H8	0.000	1.019	-2.454
H9	0.882	-0.509	-2.454
H10	-0.882	-0.509	-2.454

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2015	1.4656	2.6671	2.1151	2.1151	2.1151	3.2205	3.2205	3.2205
C2	1.2015		2.6671	1.4656	3.2205	3.2205	3.2205	2.1151	2.1151	2.1151
C3	1.4656	2.6671		4.1327	1.0900	1.0900	1.0900	4.6341	4.6341	4.6341
C4	2.6671	1.4656	4.1327		4.6341	4.6341	4.6341	1.0900	1.0900	1.0900
H5	2.1151	3.2205	1.0900	4.6341		1.7641	1.7641	4.9089	5.2163	5.2163
H6	2.1151	3.2205	1.0900	4.6341	1.7641		1.7641	5.2163	5.2163	4.9089
H7	2.1151	3.2205	1.0900	4.6341	1.7641	1.7641		5.2163	4.9089	5.2163
H8	3.2205	2.1151	4.6341	1.0900	4.9089	5.2163	5.2163		1.7641	1.7641
H9	3.2205	2.1151	4.6341	1.0900	5.2163	5.2163	4.9089	1.7641		1.7641
H10	3.2205	2.1151	4.6341	1.0900	5.2163	4.9089	5.2163	1.7641	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.859
C1	C3	H6	110.859	C1	C3	H7	110.859
C2	C1	C3	180.000	C2	C4	H8	110.859
C2	C4	H9	110.859	C2	C4	H10	110.859
H5	C3	H6	108.049	H5	C3	H7	108.049
H6	C3	H7	108.049	H8	C4	H9	108.049
H8	C4	H10	108.049	H9	C4	H10	108.049

All results from a given calculation for CH₃CCCH₃ (2-Butyne)

using model chemistry: CISD/6-31G*

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 CH3CCCH3 (2-Butyne)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for CH₃CCCH₃ (2-Butyne)