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	hartrees
Energy at 0K	-155.202433
Energy at 298.15K	-155.207321
HF Energy	-154.849749
Nuclear repulsion energy	100.664663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3346	33.67
2	A'	3132	3017	46.43
3	A'	3043	2931	29.38
4	A'	3029	2917	36.09
5	A'	2074	1997	0.71
6	A'	1543	1486	6.47
7	A'	1528	1472	4.10
8	A'	1458	1404	4.06
9	A'	1394	1343	5.36
10	A'	1111	1070	6.28
11	A'	1024	986	2.02
12	A'	830	800	0.24
13	A'	640	616	67.04
14	A'	495	477	6.44
15	A'	184	178	1.59
16	A"	3141	3025	47.29
17	A"	3095	2980	11.92
18	A"	1537	1480	7.43
19	A"	1312	1264	0.02
20	A"	1154	1111	0.74
21	A"	815	785	2.80
22	A"	638	614	67.42
23	A"	327	315	5.65
24	A"	215	207	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-1.922	0.000
C2	0.000	-0.858	0.000
C3	0.764	0.428	0.000
C4	-0.179	1.680	0.000
H5	-1.207	-2.838	0.000
H6	1.419	0.456	0.890
H7	1.419	0.456	-0.890
H8	0.420	2.608	0.000
H9	-0.825	1.677	-0.895
H10	-0.825	1.677	0.895

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2471	2.7426	3.6326	1.0710	3.2758	3.2758	4.6548	3.7129	3.7129
C2	1.2471		1.4956	2.5446	2.3182	2.1290	2.1290	3.4916	2.8127	2.8127
C3	2.7426	1.4956		1.5676	3.8137	1.1057	1.1057	2.2072	2.2107	2.2107
C4	3.6326	2.5446	1.5676		4.6329	2.2009	2.2009	1.1047	1.1037	1.1037
H5	1.0710	2.3182	3.8137	4.6329		4.3050	4.3050	5.6834	4.6185	4.6185
H6	3.2758	2.1290	1.1057	2.2009	4.3050		1.7809	2.5339	3.1167	2.5548
H7	3.2758	2.1290	1.1057	2.2009	4.3050	1.7809		2.5339	2.5548	3.1167
H8	4.6548	3.4916	2.2072	1.1047	5.6834	2.5339	2.5339		1.7939	1.7939
H9	3.7129	2.8127	2.2107	1.1037	4.6185	3.1167	2.5548	1.7939		1.7895
H10	3.7129	2.8127	2.2107	1.1037	4.6185	2.5548	3.1167	1.7939	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.225	C2	C1	H5	179.761
C2	C3	C4	112.320	C2	C3	H6	108.934
C2	C3	H7	108.934	C3	C4	H8	110.163
C3	C4	H9	110.502	C3	C4	H10	110.502
C4	C3	H6	109.620	C4	C3	H7	109.620
H6	C3	H7	107.279	H8	C4	H9	108.641
H8	C4	H10	108.641	H9	C4	H10	108.332

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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