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	hartrees
Energy at 0K	-155.673586
Energy at 298.15K	-155.678633
HF Energy	-154.955372
Nuclear repulsion energy	103.324512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3332	58.94
2	A'	3179	3018	20.12
3	A'	3102	2945	21.58
4	A'	3095	2938	12.30
5	A'	2158	2049	2.03
6	A'	1533	1455	3.46
7	A'	1502	1426	3.37
8	A'	1423	1351	2.19
9	A'	1364	1295	7.19
10	A'	1108	1052	2.91
11	A'	1054	1001	0.42
12	A'	868	824	0.00
13	A'	650	617	43.23
14	A'	518	492	5.47
15	A'	197	187	1.21
16	A"	3183	3022	17.11
17	A"	3127	2969	3.45
18	A"	1525	1448	6.77
19	A"	1310	1243	0.00
20	A"	1122	1065	0.78
21	A"	796	756	0.87
22	A"	652	619	43.46
23	A"	365	346	5.63
24	A"	237	225	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.646	-1.858	0.000
C2	0.000	-0.835	0.000
C3	0.748	0.411	0.000
C4	-0.167	1.630	0.000
H5	-1.209	-2.752	0.000
H6	1.397	0.435	0.872
H7	1.397	0.435	-0.872
H8	0.416	2.544	0.000
H9	-0.804	1.626	-0.878
H10	-0.804	1.626	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2106	2.6640	3.5208	1.0560	3.1933	3.1933	4.5291	3.5964	3.5964
C2	1.2106		1.4536	2.4701	2.2666	2.0797	2.0797	3.4046	2.7333	2.7333
C3	2.6640	1.4536		1.5235	3.7199	1.0872	1.0872	2.1583	2.1571	2.1571
C4	3.5208	2.4701	1.5235		4.5037	2.1524	2.1524	1.0849	1.0843	1.0843
H5	1.0560	2.2666	3.7199	4.5037		4.2085	4.2085	5.5400	4.4830	4.4830
H6	3.1933	2.0797	1.0872	2.1524	4.2085		1.7439	2.4837	3.0532	2.5022
H7	3.1933	2.0797	1.0872	2.1524	4.2085	1.7439		2.4837	2.5022	3.0532
H8	4.5291	3.4046	2.1583	1.0849	5.5400	2.4837	2.4837		1.7616	1.7616
H9	3.5964	2.7333	2.1571	1.0843	4.4830	3.0532	2.5022	1.7616		1.7551
H10	3.5964	2.7333	2.1571	1.0843	4.4830	2.5022	3.0532	1.7616	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.701	C2	C1	H5	179.943
C2	C3	C4	112.113	C2	C3	H6	109.026
C2	C3	H7	109.026	C3	C4	H8	110.542
C3	C4	H9	110.483	C3	C4	H10	110.483
C4	C3	H6	109.935	C4	C3	H7	109.935
H6	C3	H7	106.647	H8	C4	H9	108.602
H8	C4	H10	108.602	H9	C4	H10	108.056

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

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

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