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	hartrees
Energy at 0K	-154.931654
Energy at 298.15K	-154.936817
HF Energy	-154.931654
Nuclear repulsion energy	102.745684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3372	58.09
2	A'	3157	3030	20.70
3	A'	3079	2955	20.06
4	A'	3067	2944	11.02
5	A'	2260	2170	2.03
6	A'	1565	1503	6.35
7	A'	1532	1471	5.98
8	A'	1461	1402	6.77
9	A'	1377	1322	5.16
10	A'	1125	1080	8.86
11	A'	1029	988	0.51
12	A'	858	823	0.02
13	A'	746	716	50.35
14	A'	548	526	11.26
15	A'	211	203	2.03
16	A"	3166	3039	17.72
17	A"	3103	2979	3.98
18	A"	1560	1497	9.05
19	A"	1341	1287	0.63
20	A"	1149	1102	0.68
21	A"	814	781	5.90
22	A"	741	711	52.73
23	A"	384	369	10.53
24	A"	227	218	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.864	0.000
C2	0.000	-0.841	0.000
C3	0.755	0.410	0.000
C4	-0.179	1.639	0.000
H5	-1.205	-2.764	0.000
H6	1.406	0.440	0.884
H7	1.406	0.440	-0.884
H8	0.410	2.563	0.000
H9	-0.817	1.628	-0.888
H10	-0.817	1.628	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2065	2.6673	3.5333	1.0622	3.2056	3.2056	4.5496	3.6075	3.6075
C2	1.2065		1.4609	2.4867	2.2687	2.0976	2.0976	3.4286	2.7484	2.7484
C3	2.6673	1.4609		1.5435	3.7295	1.0985	1.0985	2.1806	2.1783	2.1783
C4	3.5333	2.4867	1.5435		4.5207	2.1749	2.1749	1.0952	1.0941	1.0941
H5	1.0622	2.2687	3.7295	4.5207		4.2261	4.2261	5.5658	4.4973	4.4973
H6	3.2056	2.0976	1.0985	2.1749	4.2261		1.7682	2.5061	3.0815	2.5210
H7	3.2056	2.0976	1.0985	2.1749	4.2261	1.7682		2.5061	2.5210	3.0815
H8	4.5496	3.4286	2.1806	1.0952	5.5658	2.5061	2.5061		1.7801	1.7801
H9	3.6075	2.7484	2.1783	1.0941	4.4973	3.0815	2.5210	1.7801		1.7762
H10	3.6075	2.7484	2.1783	1.0941	4.4973	2.5210	3.0815	1.7801	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.071	C2	C1	H5	179.925
C2	C3	C4	111.691	C2	C3	H6	109.263
C2	C3	H7	109.263	C3	C4	H8	110.305
C3	C4	H9	110.186	C3	C4	H10	110.186
C4	C3	H6	109.665	C4	C3	H7	109.665
H6	C3	H7	107.185	H8	C4	H9	108.799
H8	C4	H10	108.799	H9	C4	H10	108.522

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.398
2	C	0.123
3	C	-0.580
4	C	-0.607
5	H	0.273
6	H	0.258
7	H	0.258
8	H	0.216
9	H	0.229
10	H	0.229

	x	y	z	Total
	0.256	0.693	0.000	0.738
CHELPG
AIM
ESP

	x	y	z
x	4.716	1.648	0.000
y	1.648	7.153	0.000
z	0.000	0.000	3.633

<r²>	93.325
(<r²>)^1/2	9.660

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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