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	hartrees
Energy at 0K	-155.619049
Energy at 298.15K	-155.623963
HF Energy	-154.952665
Nuclear repulsion energy	103.098653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3305	54.75
2	A'	3180	2969	30.78
3	A'	3105	2899	17.26
4	A'	3098	2893	24.57
5	A'	2276	2125	2.73
6	A'	1533	1432	3.42
7	A'	1515	1415	2.64
8	A'	1454	1358	1.54
9	A'	1393	1301	8.24
10	A'	1119	1045	3.25
11	A'	1050	980	0.45
12	A'	866	809	0.23
13	A'	642	600	51.68
14	A'	515	481	4.17
15	A'	185	172	1.20
16	A"	3185	2974	29.27
17	A"	3142	2933	4.56
18	A"	1526	1425	5.84
19	A"	1313	1226	0.08
20	A"	1135	1059	1.31
21	A"	806	752	0.00
22	A"	614	573	55.07
23	A"	324	302	1.91
24	A"	206	192	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-1.844	0.000
C2	0.000	-0.850	0.000
C3	0.758	0.404	0.000
C4	-0.155	1.634	0.000
H5	-1.243	-2.737	0.000
H6	1.406	0.423	0.876
H7	1.406	0.423	-0.876
H8	0.440	2.547	0.000
H9	-0.794	1.637	-0.881
H10	-0.794	1.637	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2002	2.6648	3.5163	1.0598	3.1984	3.1984	4.5292	3.5918	3.5918
C2	1.2002		1.4655	2.4891	2.2597	2.0895	2.0895	3.4252	2.7548	2.7548
C3	2.6648	1.4655		1.5313	3.7245	1.0903	1.0903	2.1659	2.1682	2.1682
C4	3.5163	2.4891	1.5313		4.5047	2.1614	2.1614	1.0890	1.0883	1.0883
H5	1.0598	2.2597	3.7245	4.5047		4.2159	4.2159	5.5453	4.4839	4.4839
H6	3.1984	2.0895	1.0903	2.1614	4.2159		1.7521	2.4926	3.0660	2.5127
H7	3.1984	2.0895	1.0903	2.1614	4.2159	1.7521		2.4926	2.5127	3.0660
H8	4.5292	3.4252	2.1659	1.0890	5.5453	2.4926	2.4926		1.7680	1.7680
H9	3.5918	2.7548	2.1682	1.0883	4.4839	3.0660	2.5127	1.7680		1.7618
H10	3.5918	2.7548	2.1682	1.0883	4.4839	2.5127	3.0660	1.7680	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.003	C2	C1	H5	178.411
C2	C3	C4	112.300	C2	C3	H6	108.795
C2	C3	H7	108.795	C3	C4	H8	110.356
C3	C4	H9	110.580	C3	C4	H10	110.580
C4	C3	H6	109.929	C4	C3	H7	109.929
H6	C3	H7	106.936	H8	C4	H9	108.588
H8	C4	H10	108.588	H9	C4	H10	108.078

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

using model chemistry: MP3=FULL/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: MP3=FULL/TZVP

States and conformations

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