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	hartrees
Energy at 0K	-155.551161
Energy at 298.15K	-155.556038
HF Energy	-154.952248
Nuclear repulsion energy	102.905701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3331	50.34
2	A'	3161	2996	32.23
3	A'	3086	2925	18.48
4	A'	3080	2920	25.62
5	A'	2240	2123	1.55
6	A'	1532	1452	3.15
7	A'	1514	1435	2.39
8	A'	1452	1377	1.32
9	A'	1391	1319	8.45
10	A'	1117	1059	3.08
11	A'	1045	991	0.51
12	A'	861	816	0.31
13	A'	629	596	50.58
14	A'	508	482	3.36
15	A'	182	173	1.17
16	A"	3167	3002	30.91
17	A"	3122	2960	5.38
18	A"	1524	1445	5.43
19	A"	1311	1243	0.09
20	A"	1133	1074	1.23
21	A"	804	762	0.00
22	A"	600	569	53.14
23	A"	319	302	1.59
24	A"	202	192	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-1.850	0.000
C2	0.000	-0.850	0.000
C3	0.758	0.407	0.000
C4	-0.156	1.637	0.000
H5	-1.241	-2.746	0.000
H6	1.408	0.426	0.878
H7	1.408	0.426	-0.878
H8	0.438	2.552	0.000
H9	-0.796	1.639	-0.883
H10	-0.796	1.639	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2041	2.6710	3.5241	1.0620	3.2055	3.2055	4.5390	3.6006	3.6006
C2	1.2041		1.4677	2.4917	2.2659	2.0934	2.0934	3.4300	2.7584	2.7584
C3	2.6710	1.4677		1.5323	3.7331	1.0925	1.0925	2.1686	2.1709	2.1709
C4	3.5241	2.4917	1.5323		4.5149	2.1639	2.1639	1.0912	1.0904	1.0904
H5	1.0620	2.2659	3.7331	4.5149		4.2252	4.2252	5.5575	4.4949	4.4949
H6	3.2055	2.0934	1.0925	2.1639	4.2252		1.7553	2.4957	3.0707	2.5161
H7	3.2055	2.0934	1.0925	2.1639	4.2252	1.7553		2.4957	2.5161	3.0707
H8	4.5390	3.4300	2.1686	1.0912	5.5575	2.4957	2.4957		1.7710	1.7710
H9	3.6006	2.7584	2.1709	1.0904	4.4949	3.0707	2.5161	1.7710		1.7654
H10	3.6006	2.7584	2.1709	1.0904	4.4949	2.5161	3.0707	1.7710	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.185	C2	C1	H5	178.524
C2	C3	C4	112.293	C2	C3	H6	108.820
C2	C3	H7	108.820	C3	C4	H8	110.372
C3	C4	H9	110.603	C3	C4	H10	110.603
C4	C3	H6	109.924	C4	C3	H7	109.924
H6	C3	H7	106.902	H8	C4	H9	108.546
H8	C4	H10	108.546	H9	C4	H10	108.096

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

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