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	hartrees
Energy at 0K	-155.611854
Energy at 298.15K	-155.616822
HF Energy	-154.954809
Nuclear repulsion energy	102.936407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3323	58.51
2	A'	3176	3015	20.69
3	A'	3085	2930	19.22
4	A'	3083	2928	15.62
5	A'	2140	2032	1.78
6	A'	1521	1445	3.24
7	A'	1491	1416	3.14
8	A'	1414	1343	1.87
9	A'	1354	1285	7.77
10	A'	1100	1045	2.95
11	A'	1045	992	0.46
12	A'	861	817	0.00
13	A'	625	594	44.84
14	A'	510	484	3.94
15	A'	193	184	1.12
16	A"	3181	3020	17.87
17	A"	3128	2970	3.49
18	A"	1513	1437	6.53
19	A"	1301	1235	0.00
20	A"	1116	1060	0.86
21	A"	792	752	0.70
22	A"	624	592	44.49
23	A"	351	333	4.87
24	A"	226	214	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.653	-1.863	0.000
C2	0.000	-0.839	0.000
C3	0.753	0.412	0.000
C4	-0.166	1.635	0.000
H5	-1.219	-2.760	0.000
H6	1.404	0.435	0.875
H7	1.404	0.435	-0.875
H8	0.419	2.553	0.000
H9	-0.805	1.631	-0.880
H10	-0.805	1.631	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2150	2.6750	3.5316	1.0608	3.2063	3.2063	4.5439	3.6069	3.6069
C2	1.2150		1.4602	2.4790	2.2758	2.0880	2.0880	3.4169	2.7430	2.7430
C3	2.6750	1.4602		1.5296	3.7358	1.0906	1.0906	2.1661	2.1654	2.1654
C4	3.5316	2.4790	1.5296		4.5194	2.1609	2.1609	1.0883	1.0877	1.0877
H5	1.0608	2.2758	3.7358	4.5194		4.2261	4.2261	5.5595	4.4981	4.4981
H6	3.2063	2.0880	1.0906	2.1609	4.2261		1.7495	2.4936	3.0645	2.5121
H7	3.2063	2.0880	1.0906	2.1609	4.2261	1.7495		2.4936	2.5121	3.0645
H8	4.5439	3.4169	2.1661	1.0883	5.5595	2.4936	2.4936		1.7667	1.7667
H9	3.6069	2.7430	2.1654	1.0877	4.4981	3.0645	2.5121	1.7667		1.7607
H10	3.6069	2.7430	2.1654	1.0877	4.4981	2.5121	3.0645	1.7667	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.530	C2	C1	H5	179.744
C2	C3	C4	112.006	C2	C3	H6	109.022
C2	C3	H7	109.022	C3	C4	H8	110.537
C3	C4	H9	110.519	C3	C4	H10	110.519
C4	C3	H6	109.991	C4	C3	H7	109.991
H6	C3	H7	106.654	H8	C4	H9	108.560
H8	C4	H10	108.560	H9	C4	H10	108.071

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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