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	hartrees
Energy at 0K	-155.538844
Energy at 298.15K	-155.543671
HF Energy	-154.927001
Nuclear repulsion energy	102.677496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3309	49.65
2	A'	3180	3012	25.34
3	A'	3090	2927	21.32
4	A'	3089	2926	19.42
5	A'	2144	2030	0.43
6	A'	1545	1463	6.15
7	A'	1523	1443	3.51
8	A'	1448	1371	4.56
9	A'	1375	1302	6.65
10	A'	1115	1056	4.18
11	A'	1053	997	0.87
12	A'	866	820	0.03
13	A'	575	545	52.42
14	A'	494	468	0.75
15	A'	182	172	0.69
16	A"	3189	3021	23.13
17	A"	3135	2969	5.79
18	A"	1537	1456	9.12
19	A"	1316	1246	0.02
20	A"	1126	1067	0.91
21	A"	798	756	0.69
22	A"	556	527	53.40
23	A"	335	318	1.17
24	A"	214	203	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-1.863	0.000
C2	0.000	-0.843	0.000
C3	0.755	0.410	0.000
C4	-0.160	1.639	0.000
H5	-1.231	-2.765	0.000
H6	1.410	0.431	0.877
H7	1.410	0.431	-0.877
H8	0.431	2.558	0.000
H9	-0.800	1.640	-0.883
H10	-0.800	1.640	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2181	2.6806	3.5380	1.0646	3.2150	3.2150	4.5545	3.6153	3.6153
C2	1.2181		1.4630	2.4867	2.2826	2.0924	2.0924	3.4276	2.7542	2.7542
C3	2.6806	1.4630		1.5319	3.7453	1.0946	1.0946	2.1718	2.1709	2.1709
C4	3.5380	2.4867	1.5319		4.5322	2.1661	2.1661	1.0924	1.0912	1.0912
H5	1.0646	2.2826	3.7453	4.5322		4.2372	4.2372	5.5761	4.5135	4.5135
H6	3.2150	2.0924	1.0946	2.1661	4.2372		1.7548	2.5002	3.0735	2.5191
H7	3.2150	2.0924	1.0946	2.1661	4.2372	1.7548		2.5002	2.5191	3.0735
H8	4.5545	3.4276	2.1718	1.0924	5.5761	2.5002	2.5002		1.7715	1.7715
H9	3.6153	2.7542	2.1709	1.0912	4.5135	3.0735	2.5191	1.7715		1.7670
H10	3.6153	2.7542	2.1709	1.0912	4.5135	2.5191	3.0735	1.7715	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.963	C2	C1	H5	178.952
C2	C3	C4	112.238	C2	C3	H6	108.937
C2	C3	H7	108.937	C3	C4	H8	110.576
C3	C4	H9	110.585	C3	C4	H10	110.585
C4	C3	H6	110.000	C4	C3	H7	110.000
H6	C3	H7	106.556	H8	C4	H9	108.444
H8	C4	H10	108.444	H9	C4	H10	108.126

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

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

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