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	hartrees
Energy at 0K	-155.463517
Energy at 298.15K	-155.468362
HF Energy	-154.911804
Nuclear repulsion energy	102.561570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3320	53.07
2	A'	3221	3030	26.12
3	A'	3125	2940	26.73
4	A'	3123	2938	17.86
5	A'	2151	2024	1.67
6	A'	1550	1458	3.83
7	A'	1525	1435	2.68
8	A'	1455	1369	2.09
9	A'	1384	1302	8.95
10	A'	1121	1054	2.92
11	A'	1056	993	0.63
12	A'	867	816	0.17
13	A'	581	546	66.64
14	A'	494	465	0.43
15	A'	184	173	0.94
16	A"	3230	3038	22.63
17	A"	3172	2983	5.52
18	A"	1540	1448	6.83
19	A"	1313	1235	0.00
20	A"	1132	1065	0.76
21	A"	804	756	0.16
22	A"	566	532	67.02
23	A"	335	315	1.50
24	A"	215	202	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.655	-1.876	0.000
C2	0.000	-0.842	0.000
C3	0.751	0.416	0.000
C4	-0.165	1.643	0.000
H5	-1.215	-2.780	0.000
H6	1.403	0.440	0.876
H7	1.403	0.440	-0.876
H8	0.427	2.558	0.000
H9	-0.803	1.644	-0.882
H10	-0.803	1.644	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2236	2.6888	3.5527	1.0637	3.2194	3.2194	4.5639	3.6318	3.6318
C2	1.2236		1.4654	2.4907	2.2873	2.0927	2.0927	3.4268	2.7577	2.7577
C3	2.6888	1.4654		1.5314	3.7525	1.0921	1.0921	2.1662	2.1686	2.1686
C4	3.5527	2.4907	1.5314		4.5459	2.1619	2.1619	1.0899	1.0889	1.0889
H5	1.0637	2.2873	3.7525	4.5459		4.2414	4.2414	5.5848	4.5299	4.5299
H6	3.2194	2.0927	1.0921	2.1619	4.2414		1.7522	2.4910	3.0674	2.5133
H7	3.2194	2.0927	1.0921	2.1619	4.2414	1.7522		2.4910	2.5133	3.0674
H8	4.5639	3.4268	2.1662	1.0899	5.5848	2.4910	2.4910		1.7685	1.7685
H9	3.6318	2.7577	2.1686	1.0889	4.5299	3.0674	2.5133	1.7685		1.7647
H10	3.6318	2.7577	2.1686	1.0889	4.5299	2.5133	3.0674	1.7685	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.482	C2	C1	H5	179.428
C2	C3	C4	112.404	C2	C3	H6	108.945
C2	C3	H7	108.945	C3	C4	H8	110.321
C3	C4	H9	110.572	C3	C4	H10	110.572
C4	C3	H6	109.848	C4	C3	H7	109.848
H6	C3	H7	106.679	H8	C4	H9	108.524
H8	C4	H10	108.524	H9	C4	H10	108.258

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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