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	hartrees
Energy at 0K	-155.646620
Energy at 298.15K	-155.640706
HF Energy	-154.896333
Nuclear repulsion energy	103.027996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3651	55.24
2	A'	3270	3270	46.28
3	A'	3205	3205	20.00
4	A'	3197	3197	37.32
5	A'	2409	2409	0.88
6	A'	1639	1639	2.05
7	A'	1618	1618	2.01
8	A'	1550	1550	0.75
9	A'	1480	1480	13.23
10	A'	1184	1184	3.67
11	A'	1085	1085	0.80
12	A'	893	893	1.01
13	A'	773	773	46.07
14	A'	565	565	8.33
15	A'	224	224	0.99
16	A"	3280	3280	46.71
17	A"	3238	3238	8.36
18	A"	1630	1630	4.26
19	A"	1402	1402
20	A"	1211	1211	0.52
21	A"	848	848	0.72
22	A"	765	765	48.05
23	A"	402	402	6.51
24	A"	243	243	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	-1.460	0.000
C2	0.736	-0.428	0.000
C3	0.000	0.850	0.000
C4	-1.522	0.655	0.000
H5	1.853	-2.381	0.000
H6	0.301	1.426	0.872
H7	0.301	1.426	-0.872
H8	-2.025	1.620	0.000
H9	-1.843	0.103	-0.880
H10	-1.843	0.103	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1907	2.6648	3.5504	1.0595	3.1859	3.1859	4.5540	3.6440	3.6440
C2	1.1907		1.4741	2.5043	2.2501	2.0948	2.0948	3.4374	2.7755	2.7755
C3	2.6648	1.4741		1.5346	3.7243	1.0880	1.0880	2.1668	2.1740	2.1740
C4	3.5504	2.5043	1.5346		4.5401	2.1629	2.1629	1.0879	1.0869	1.0869
H5	1.0595	2.2501	3.7243	4.5401		4.2031	4.2031	5.5722	4.5393	4.5393
H6	3.1859	2.0948	1.0880	2.1629	4.2031		1.7444	2.4915	3.0681	2.5187
H7	3.1859	2.0948	1.0880	2.1629	4.2031	1.7444		2.4915	2.5187	3.0681
H8	4.5540	3.4374	2.1668	1.0879	5.5722	2.4915	2.4915		1.7629	1.7629
H9	3.6440	2.7755	2.1740	1.0869	4.5393	3.0681	2.5187	1.7629		1.7595
H10	3.6440	2.7755	2.1740	1.0869	4.5393	2.5187	3.0681	1.7629	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.968	C2	C1	H5	179.752
C2	C3	C4	112.661	C2	C3	H6	108.755
C2	C3	H7	108.755	C3	C4	H8	110.259
C3	C4	H9	110.898	C3	C4	H10	110.898
C4	C3	H6	109.947	C4	C3	H7	109.947
H6	C3	H7	106.581	H8	C4	H9	108.308
H8	C4	H10	108.308	H9	C4	H10	108.076

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)

using model chemistry: CBS-Q

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 CHCCH2CH3 (1-Butyne)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)