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	hartrees
Energy at 0K	-155.503101
Energy at 298.15K	-155.507952
HF Energy	-154.927523
Nuclear repulsion energy	102.405165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3316	42.79
2	A'	3123	2990	33.26
3	A'	3051	2921	17.84
4	A'	3046	2917	28.18
5	A'	2198	2104	0.76
6	A'	1535	1470	5.58
7	A'	1519	1454	2.47
8	A'	1448	1386	3.48
9	A'	1380	1321	7.49
10	A'	1111	1064	3.80
11	A'	1046	1002	0.96
12	A'	856	819	0.23
13	A'	587	562	51.59
14	A'	500	479	0.46
15	A'	187	179	0.79
16	A"	3131	2998	32.53
17	A"	3085	2954	6.70
18	A"	1527	1462	7.69
19	A"	1312	1256	0.00
20	A"	1124	1077	1.03
21	A"	793	760	0.37
22	A"	571	546	51.14
23	A"	337	323	1.91
24	A"	214	205	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.643	-1.877	0.000
C2	0.000	-0.850	0.000
C3	0.749	0.419	0.000
C4	-0.173	1.647	0.000
H5	-1.198	-2.789	0.000
H6	1.405	0.440	0.880
H7	1.405	0.440	-0.880
H8	0.418	2.571	0.000
H9	-0.816	1.649	-0.886
H10	-0.816	1.649	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2120	2.6850	3.5554	1.0672	3.2153	3.2153	4.5723	3.6395	3.6395
C2	1.2120		1.4733	2.5030	2.2791	2.1005	2.1005	3.4458	2.7738	2.7738
C3	2.6850	1.4733		1.5361	3.7522	1.0978	1.0978	2.1772	2.1791	2.1791
C4	3.5554	2.5030	1.5361		4.5529	2.1732	2.1732	1.0962	1.0951	1.0951
H5	1.0672	2.2791	3.7522	4.5529		4.2395	4.2395	5.5976	4.5414	4.5414
H6	3.2153	2.1005	1.0978	2.1732	4.2395		1.7598	2.5079	3.0847	2.5289
H7	3.2153	2.1005	1.0978	2.1732	4.2395	1.7598		2.5079	2.5289	3.0847
H8	4.5723	3.4458	2.1772	1.0962	5.5976	2.5079	2.5079		1.7771	1.7771
H9	3.6395	2.7738	2.1791	1.0951	4.5414	3.0847	2.5289	1.7771		1.7730
H10	3.6395	2.7738	2.1791	1.0951	4.5414	2.5289	3.0847	1.7771	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.507	C2	C1	H5	179.223
C2	C3	C4	112.539	C2	C3	H6	108.689
C2	C3	H7	108.689	C3	C4	H8	110.491
C3	C4	H9	110.706	C3	C4	H10	110.706
C4	C3	H6	110.087	C4	C3	H7	110.087
H6	C3	H7	106.554	H8	C4	H9	108.380
H8	C4	H10	108.380	H9	C4	H10	108.090

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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