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	hartrees
Energy at 0K	-155.464612
Energy at 298.15K	-155.469411
HF Energy	-154.926847
Nuclear repulsion energy	102.587993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3317	49.42
2	A'	3177	3019	25.76
3	A'	3087	2933	21.56
4	A'	3086	2933	19.73
5	A'	2139	2032	0.39
6	A'	1544	1467	5.99
7	A'	1523	1447	3.40
8	A'	1446	1374	4.34
9	A'	1373	1305	6.83
10	A'	1113	1058	4.17
11	A'	1050	998	0.87
12	A'	864	821	0.04
13	A'	573	544	52.29
14	A'	490	465	0.93
15	A'	179	170	0.66
16	A"	3186	3028	23.53
17	A"	3131	2975	5.99
18	A"	1537	1460	8.95
19	A"	1314	1249	0.02
20	A"	1125	1069	0.92
21	A"	797	757	0.63
22	A"	551	524	53.72
23	A"	330	313	0.88
24	A"	210	200	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.725	1.832	0.000
H2	-1.356	2.690	0.000
C3	0.000	0.852	0.000
C4	0.772	-0.391	0.000
H5	1.425	-0.401	0.878
H6	1.425	-0.401	-0.878
C7	-0.122	-1.636	0.000
H8	-0.764	-1.646	0.883
H9	-0.764	-1.646	-0.883
H10	0.487	-2.543	0.000

	C1	H2	C3	C4	H5	H6	C7	H8	H9	H10
C1		1.0646	1.2190	2.6802	3.2218	3.2218	3.5197	3.5888	3.5888	4.5395
H2	1.0646		2.2836	3.7442	4.2491	4.2491	4.4981	4.4646	4.4646	5.5476
C3	1.2190	2.2836		1.4634	2.0907	2.0907	2.4910	2.7580	2.7580	3.4297
C4	2.6802	3.7442	1.4634		1.0938	1.0938	1.5330	2.1718	2.1718	2.1706
H5	3.2218	4.2491	2.0907	1.0938		1.7552	2.1655	2.5189	3.0731	2.4974
H6	3.2218	4.2491	2.0907	1.0938	1.7552		2.1655	3.0731	2.5189	2.4974
C7	3.5197	4.4981	2.4910	1.5330	2.1655	2.1655		1.0916	1.0916	1.0927
H8	3.5888	4.4646	2.7580	2.1718	2.5189	3.0731	1.0916		1.7655	1.7745
H9	3.5888	4.4646	2.7580	2.1718	3.0731	2.5189	1.0916	1.7655		1.7745
H10	4.5395	5.5476	3.4297	2.1706	2.4974	2.4974	1.0927	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	0.120	C2	C1	H5	162.490
C2	C3	C4	175.434	C2	C3	H6	152.491
C2	C3	H7	140.771	C3	C4	H8	96.761
C3	C4	H9	96.761	C3	C4	H10	140.605
C4	C3	H6	29.683	C4	C3	H7	34.664
H6	C3	H7	55.587	H8	C4	H9	47.966
H8	C4	H10	48.240	H9	C4	H10	48.240

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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