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	hartrees
Energy at 0K	-155.674613
Energy at 298.15K	-155.679537
HF Energy	-154.955078
Nuclear repulsion energy	102.646959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3468	3381
2	A'	3124	3045
3	A'	3048	2971
4	A'	3046	2969
5	A'	2170	2115
6	A'	1511	1473
7	A'	1485	1448
8	A'	1413	1377
9	A'	1354	1320
10	A'	1094	1066
11	A'	1032	1006
12	A'	847	826
13	A'	620	604
14	A'	504	492
15	A'	190	186
16	A"	3129	3050
17	A"	3083	3005
18	A"	1504	1466
19	A"	1295	1263
20	A"	1112	1084
21	A"	785	765
22	A"	619	603
23	A"	344	335
24	A"	218	213

Atom	x (Å)	y (Å)	z (Å)
C1	-0.645	-1.872	0.000
C2	0.000	-0.846	0.000
C3	0.751	0.417	0.000
C4	-0.172	1.643	0.000
H5	-1.202	-2.777	0.000
H6	1.403	0.440	0.877
H7	1.403	0.440	-0.877
H8	0.416	2.562	0.000
H9	-0.813	1.641	-0.883
H10	-0.813	1.641	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2120	2.6812	3.5462	1.0629	3.2103	3.2103	4.5589	3.6258	3.6258
C2	1.2120		1.4694	2.4942	2.2749	2.0952	2.0952	3.4327	2.7607	2.7607
C3	2.6812	1.4694		1.5343	3.7442	1.0931	1.0931	2.1704	2.1729	2.1729
C4	3.5462	2.4942	1.5343		4.5380	2.1674	2.1674	1.0914	1.0908	1.0908
H5	1.0629	2.2749	3.7442	4.5380		4.2312	4.2312	5.5787	4.5219	4.5219
H6	3.2103	2.0952	1.0931	2.1674	4.2312		1.7544	2.4992	3.0740	2.5201
H7	3.2103	2.0952	1.0931	2.1674	4.2312	1.7544		2.4992	2.5201	3.0740
H8	4.5589	3.4327	2.1704	1.0914	5.5787	2.4992	2.4992		1.7716	1.7716
H9	3.6258	2.7607	2.1729	1.0908	4.5219	3.0740	2.5201	1.7716		1.7662
H10	3.6258	2.7607	2.1729	1.0908	4.5219	2.5201	3.0740	1.7716	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.608	C2	C1	H5	179.494
C2	C3	C4	112.257	C2	C3	H6	108.811
C2	C3	H7	108.811	C3	C4	H8	110.363
C3	C4	H9	110.598	C3	C4	H10	110.598
C4	C3	H6	110.030	C4	C3	H7	110.030
H6	C3	H7	106.734	H8	C4	H9	108.549
H8	C4	H10	108.549	H9	C4	H10	108.109

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

using model chemistry: CCSD(T)/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: CCSD(T)/cc-pVTZ

States and conformations

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