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	hartrees
Energy at 0K	-154.440090
Energy at 298.15K	-154.445046
HF Energy	-154.041870
Nuclear repulsion energy	101.684704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3297	34.87
2	A'	3113	2977	26.45
3	A'	3047	2914	18.14
4	A'	3040	2908	14.54
5	A'	2201	2105	0.03
6	A'	1584	1515	3.89
7	A'	1561	1493	3.03
8	A'	1480	1416	2.73
9	A'	1395	1335	4.32
10	A'	1129	1080	5.78
11	A'	995	952	1.10
12	A'	822	786	0.51
13	A'	648	620	47.41
14	A'	513	490	4.94
15	A'	190	182	1.47
16	A"	3124	2988	25.42
17	A"	3071	2937	7.11
18	A"	1578	1510	5.23
19	A"	1347	1288	0.17
20	A"	1161	1110	0.63
21	A"	815	779	1.75
22	A"	646	618	48.30
23	A"	348	333	4.96
24	A"	217	208	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.896	0.000
C2	0.000	-0.856	0.000
C3	0.759	0.424	0.000
C4	-0.191	1.662	0.000
H5	-1.184	-2.808	0.000
H6	1.410	0.460	0.887
H7	1.410	0.460	-0.887
H8	0.396	2.590	0.000
H9	-0.831	1.647	-0.892
H10	-0.831	1.647	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2156	2.7039	3.5846	1.0675	3.2394	3.2394	4.6020	3.6588	3.6588
C2	1.2156		1.4883	2.5249	2.2831	2.1225	2.1225	3.4690	2.7836	2.7836
C3	2.7039	1.4883		1.5603	3.7714	1.1009	1.1009	2.1962	2.1947	2.1947
C4	3.5846	2.5249	1.5603		4.5787	2.1898	2.1898	1.0989	1.0974	1.0974
H5	1.0675	2.2831	3.7714	4.5787		4.2651	4.2651	5.6250	4.5570	4.5570
H6	3.2394	2.1225	1.1009	2.1898	4.2651		1.7747	2.5207	3.0973	2.5354
H7	3.2394	2.1225	1.1009	2.1898	4.2651	1.7747		2.5207	2.5354	3.0973
H8	4.6020	3.4690	2.1962	1.0989	5.6250	2.5207	2.5207		1.7863	1.7863
H9	3.6588	2.7836	2.1947	1.0974	4.5570	3.0973	2.5354	1.7863		1.7834
H10	3.6588	2.7836	2.1947	1.0974	4.5570	2.5354	3.0973	1.7863	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.488	C2	C1	H5	179.883
C2	C3	C4	111.812	C2	C3	H6	109.209
C2	C3	H7	109.209	C3	C4	H8	110.153
C3	C4	H9	110.126	C3	C4	H10	110.126
C4	C3	H6	109.540	C4	C3	H7	109.540
H6	C3	H7	107.427	H8	C4	H9	108.850
H8	C4	H10	108.850	H9	C4	H10	108.698

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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