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	hartrees
Energy at 0K	-155.582104
Energy at 298.15K	-155.586789
HF Energy	-154.950507
Nuclear repulsion energy	102.583471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3487	3358
2	A'	3141	3024
3	A'	3059	2945
4	A'	3058	2944
5	A'	2132	2053
6	A'	1516	1460
7	A'	1497	1442
8	A'	1433	1380
9	A'	1369	1318
10	A'	1103	1062
11	A'	1029	991
12	A'	849	818
13	A'	587	565
14	A'	495	476
15	A'	174	167
16	A"	3148	3031
17	A"	3097	2982
18	A"	1510	1454
19	A"	1294	1246
20	A"	1117	1076
21	A"	794	764
22	A"	537	518
23	A"	293	282
24	A"	166	160

Atom	x (Å)	y (Å)	z (Å)
C1	-0.707	-1.842	0.000
C2	0.000	-0.851	0.000
C3	0.769	0.400	0.000
C4	-0.139	1.638	0.000
H5	-1.282	-2.737	0.000
H6	1.420	0.415	0.880
H7	1.420	0.415	-0.880
H8	0.463	2.551	0.000
H9	-0.780	1.644	-0.884
H10	-0.780	1.644	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2170	2.6837	3.5265	1.0638	3.2237	3.2237	4.5458	3.5970	3.5970
C2	1.2170		1.4682	2.4935	2.2801	2.0963	2.0963	3.4333	2.7596	2.7596
C3	2.6837	1.4682		1.5356	3.7474	1.0948	1.0948	2.1725	2.1742	2.1742
C4	3.5265	2.4935	1.5356		4.5220	2.1682	2.1682	1.0931	1.0922	1.0922
H5	1.0638	2.2801	3.7474	4.5220		4.2439	4.2439	5.5680	4.4970	4.4970
H6	3.2237	2.0963	1.0948	2.1682	4.2439		1.7595	2.4999	3.0759	2.5197
H7	3.2237	2.0963	1.0948	2.1682	4.2439	1.7595		2.4999	2.5197	3.0759
H8	4.5458	3.4333	2.1725	1.0931	5.5680	2.4999	2.4999		1.7748	1.7748
H9	3.5970	2.7596	2.1742	1.0922	4.4970	3.0759	2.5197	1.7748		1.7688
H10	3.5970	2.7596	2.1742	1.0922	4.4970	2.5197	3.0759	1.7748	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.070	C2	C1	H5	177.249
C2	C3	C4	112.203	C2	C3	H6	108.877
C2	C3	H7	108.877	C3	C4	H8	110.334
C3	C4	H9	110.529	C3	C4	H10	110.529
C4	C3	H6	109.899	C4	C3	H7	109.899
H6	C3	H7	106.936	H8	C4	H9	108.616
H8	C4	H10	108.616	H9	C4	H10	108.149

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

using model chemistry: MP4/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: MP4/TZVP

States and conformations

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