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	hartrees
Energy at 0K	-155.542447
Energy at 298.15K	-155.547494
HF Energy	-154.938277
Nuclear repulsion energy	102.510016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3342	49.80
2	A'	3150	3009	31.00
3	A'	3075	2937	18.37
4	A'	3069	2932	24.86
5	A'	2224	2124	0.61
6	A'	1530	1461	3.13
7	A'	1511	1443	2.13
8	A'	1444	1379	1.57
9	A'	1384	1321	9.12
10	A'	1114	1064	2.69
11	A'	1049	1002	0.54
12	A'	860	822	0.28
13	A'	680	650	40.45
14	A'	517	494	5.99
15	A'	197	188	1.24
16	A"	3157	3015	30.46
17	A"	3112	2972	6.12
18	A"	1522	1454	5.54
19	A"	1314	1255	0.01
20	A"	1132	1081	0.93
21	A"	801	765	0.21
22	A"	675	645	41.34
23	A"	358	342	5.43
24	A"	225	215	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.876	0.000
C2	0.000	-0.849	0.000
C3	0.749	0.419	0.000
C4	-0.177	1.646	0.000
H5	-1.193	-2.784	0.000
H6	1.402	0.444	0.881
H7	1.402	0.444	-0.881
H8	0.412	2.569	0.000
H9	-0.819	1.642	-0.886
H10	-0.819	1.642	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2082	2.6811	3.5520	1.0653	3.2114	3.2114	4.5674	3.6323	3.6323
C2	1.2082		1.4730	2.5017	2.2735	2.1006	2.1006	3.4434	2.7680	2.7680
C3	2.6811	1.4730		1.5374	3.7463	1.0965	1.0965	2.1766	2.1770	2.1770
C4	3.5520	2.5017	1.5374		4.5458	2.1714	2.1714	1.0951	1.0943	1.0943
H5	1.0653	2.2735	3.7463	4.5458		4.2344	4.2344	5.5894	4.5299	4.5299
H6	3.2114	2.1006	1.0965	2.1714	4.2344		1.7610	2.5049	3.0806	2.5236
H7	3.2114	2.1006	1.0965	2.1714	4.2344	1.7610		2.5049	2.5236	3.0806
H8	4.5674	3.4434	2.1766	1.0951	5.5894	2.5049	2.5049		1.7779	1.7779
H9	3.6323	2.7680	2.1770	1.0943	4.5299	3.0806	2.5236	1.7779		1.7726
H10	3.6323	2.7680	2.1770	1.0943	4.5299	2.5236	3.0806	1.7779	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.755	C2	C1	H5	179.639
C2	C3	C4	112.389	C2	C3	H6	108.792
C2	C3	H7	108.792	C3	C4	H8	110.418
C3	C4	H9	110.500	C3	C4	H10	110.500
C4	C3	H6	109.930	C4	C3	H7	109.930
H6	C3	H7	106.842	H8	C4	H9	108.592
H8	C4	H10	108.592	H9	C4	H10	108.170

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

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

States and conformations

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