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	hartrees
Energy at 0K	-154.044824
Energy at 298.15K	-154.050305
HF Energy	-154.044824
Nuclear repulsion energy	103.185702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3307	61.19
2	A'	3268	2950	33.20
3	A'	3213	2900	11.26
4	A'	3206	2894	28.65
5	A'	2404	2170	0.38
6	A'	1673	1510	4.47
7	A'	1647	1487	4.07
8	A'	1576	1423	3.55
9	A'	1488	1343	5.65
10	A'	1211	1093	8.49
11	A'	1048	946	1.56
12	A'	921	832	50.43
13	A'	877	791	3.46
14	A'	595	537	17.83
15	A'	241	218	2.61
16	A"	3284	2964	30.99
17	A"	3243	2927	3.47
18	A"	1669	1506	6.52
19	A"	1438	1298	0.26
20	A"	1245	1124	0.45
21	A"	919	830	58.59
22	A"	870	786	0.26
23	A"	436	393	16.41
24	A"	244	220	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	-1.865	0.000
C2	0.000	-0.847	0.000
C3	0.750	0.416	0.000
C4	-0.195	1.639	0.000
H5	-1.157	-2.764	0.000
H6	1.391	0.448	0.875
H7	1.391	0.448	-0.875
H8	0.380	2.558	0.000
H9	-0.827	1.625	-0.879
H10	-0.827	1.625	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1889	2.6579	3.5293	1.0504	3.1830	3.1830	4.5337	3.6058	3.6058
C2	1.1889		1.4691	2.4938	2.2393	2.0917	2.0917	3.4265	2.7511	2.7511
C3	2.6579	1.4691		1.5460	3.7083	1.0848	1.0848	2.1742	2.1731	2.1731
C4	3.5293	2.4938	1.5460		4.5070	2.1681	2.1681	1.0841	1.0825	1.0825
H5	1.0504	2.2393	3.7083	4.5070		4.1918	4.1918	5.5398	4.4886	4.4886
H6	3.1830	2.0917	1.0848	2.1681	4.1918		1.7504	2.4988	3.0628	2.5107
H7	3.1830	2.0917	1.0848	2.1681	4.1918	1.7504		2.4988	2.5107	3.0628
H8	4.5337	3.4265	2.1742	1.0841	5.5398	2.4988	2.4988		1.7603	1.7603
H9	3.6058	2.7511	2.1731	1.0825	4.4886	3.0628	2.5107	1.7603		1.7582
H10	3.6058	2.7511	2.1731	1.0825	4.4886	2.5107	3.0628	1.7603	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.639	C2	C1	H5	179.904
C2	C3	C4	111.579	C2	C3	H6	109.049
C2	C3	H7	109.049	C3	C4	H8	110.281
C3	C4	H9	110.285	C3	C4	H10	110.285
C4	C3	H6	109.753	C4	C3	H7	109.753
H6	C3	H7	107.566	H8	C4	H9	108.671
H8	C4	H10	108.671	H9	C4	H10	108.597

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

using model chemistry: HF/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	-0.436
2	C	0.007
3	C	-0.471
4	C	-0.567
5	H	0.329
6	H	0.250
7	H	0.250
8	H	0.203
9	H	0.217
10	H	0.217

	x	y	z	Total
	0.246	0.670	0.000	0.714
CHELPG
AIM
ESP

	x	y	z
x	4.529	1.533	0.000
y	1.533	6.890	0.000
z	0.000	0.000	3.559

<r²>	93.295
(<r²>)^1/2	9.659

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

using model chemistry: HF/3-21G*

States and conformations

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