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	hartrees
Energy at 0K	-155.503500
Energy at 298.15K	-155.508484
HF Energy	-154.909341
Nuclear repulsion energy	101.861134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3484	51.96
2	A'	3160	3160	28.49
3	A'	3078	3078	17.55
4	A'	3073	3073	27.60
5	A'	2208	2208	0.63
6	A'	1506	1506	2.43
7	A'	1483	1483	2.11
8	A'	1422	1422	0.62
9	A'	1365	1365	12.39
10	A'	1103	1103	2.27
11	A'	1051	1051	0.51
12	A'	858	858	0.22
13	A'	637	637	37.70
14	A'	509	509	4.03
15	A'	198	198	1.01
16	A"	3167	3167	26.63
17	A"	3120	3120	7.12
18	A"	1497	1497	4.84
19	A"	1297	1297	0.00
20	A"	1115	1115	0.82
21	A"	790	790	0.51
22	A"	633	633	37.50
23	A"	355	355	4.37
24	A"	228	228	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.632	-1.896	0.000
C2	0.000	-0.849	0.000
C3	0.748	0.427	0.000
C4	-0.180	1.654	0.000
H5	-1.186	-2.819	0.000
H6	1.407	0.453	0.886
H7	1.407	0.453	-0.886
H8	0.414	2.584	0.000
H9	-0.828	1.653	-0.893
H10	-0.828	1.653	0.893

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2230	2.7020	3.5785	1.0764	3.2341	3.2341	4.6004	3.6646	3.6646
C2	1.2230		1.4791	2.5094	2.2995	2.1116	2.1116	3.4578	2.7824	2.7824
C3	2.7020	1.4791		1.5381	3.7785	1.1046	1.1046	2.1826	2.1866	2.1866
C4	3.5785	2.5094	1.5381		4.5846	2.1789	2.1789	1.1033	1.1030	1.1030
H5	1.0764	2.2995	3.7785	4.5846		4.2676	4.2676	5.6348	4.5742	4.5742
H6	3.2341	2.1116	1.1046	2.1789	4.2676		1.7714	2.5131	3.0983	2.5370
H7	3.2341	2.1116	1.1046	2.1789	4.2676	1.7714		2.5131	2.5370	3.0983
H8	4.6004	3.4578	2.1826	1.1033	5.6348	2.5131	2.5131		1.7902	1.7902
H9	3.6646	2.7824	2.1866	1.1030	4.5742	3.0983	2.5370	1.7902		1.7858
H10	3.6646	2.7824	2.1866	1.1030	4.5742	2.5370	3.0983	1.7902	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.234	C2	C1	H5	179.831
C2	C3	C4	112.538	C2	C3	H6	108.761
C2	C3	H7	108.761	C3	C4	H8	110.356
C3	C4	H9	110.694	C3	C4	H10	110.694
C4	C3	H6	109.995	C4	C3	H7	109.995
H6	C3	H7	106.602	H8	C4	H9	108.462
H8	C4	H10	108.462	H9	C4	H10	108.092

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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