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	hartrees
Energy at 0K	-155.791531
Energy at 298.15K	-155.796465
HF Energy	-155.609429
Nuclear repulsion energy	102.622427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3519	54.71
2	A'	3174	3174	28.99
3	A'	3093	3093	25.53
4	A'	3080	3080	19.94
5	A'	2208	2208	0.84
6	A'	1543	1543	2.34
7	A'	1514	1514	2.02
8	A'	1446	1446	0.57
9	A'	1378	1378	12.32
10	A'	1110	1110	3.20
11	A'	1041	1041	0.31
12	A'	860	860	0.07
13	A'	606	606	48.21
14	A'	512	512	1.14
15	A'	198	198	0.48
16	A"	3182	3182	26.87
17	A"	3117	3117	9.88
18	A"	1534	1534	4.63
19	A"	1312	1312	0.06
20	A"	1129	1129	0.41
21	A"	801	801	0.98
22	A"	593	593	48.69
23	A"	355	355	1.80
24	A"	225	225	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.882	0.000
C2	0.000	-0.845	0.000
C3	0.742	0.418	0.000
C4	-0.178	1.647	0.000
H5	-1.177	-2.793	0.000
H6	1.397	0.448	0.875
H7	1.397	0.448	-0.875
H8	0.413	2.565	0.000
H9	-0.819	1.650	-0.882
H10	-0.819	1.650	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2128	2.6778	3.5581	1.0630	3.2093	3.2093	4.5673	3.6459	3.6459
C2	1.2128		1.4650	2.4988	2.2758	2.0952	2.0952	3.4348	2.7706	2.7706
C3	2.6778	1.4650		1.5350	3.7408	1.0941	1.0941	2.1713	2.1750	2.1750
C4	3.5581	2.4988	1.5350		4.5512	2.1650	2.1650	1.0913	1.0904	1.0904
H5	1.0630	2.2758	3.7408	4.5512		4.2302	4.2302	5.5886	4.5441	4.5441
H6	3.2093	2.0952	1.0941	2.1650	4.2302		1.7509	2.4934	3.0735	2.5212
H7	3.2093	2.0952	1.0941	2.1650	4.2302	1.7509		2.4934	2.5212	3.0735
H8	4.5673	3.4348	2.1713	1.0913	5.5886	2.4934	2.4934		1.7697	1.7697
H9	3.6459	2.7706	2.1750	1.0904	4.5441	3.0735	2.5212	1.7697		1.7649
H10	3.6459	2.7706	2.1750	1.0904	4.5441	2.5212	3.0735	1.7697	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.166	C2	C1	H5	179.796
C2	C3	C4	112.781	C2	C3	H6	109.051
C2	C3	H7	109.051	C3	C4	H8	110.393
C3	C4	H9	110.739	C3	C4	H10	110.739
C4	C3	H6	109.730	C4	C3	H7	109.730
H6	C3	H7	106.287	H8	C4	H9	108.417
H8	C4	H10	108.417	H9	C4	H10	108.050

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

using model chemistry: B2PLYP/6-31G**

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	-0.402
2	C	0.215
3	C	-0.289
4	C	-0.317
5	H	0.170
6	H	0.135
7	H	0.135
8	H	0.109
9	H	0.122
10	H	0.122

	x	y	z	Total
	0.250	0.605	0.000	0.655
CHELPG
AIM
ESP

	x	y	z
x	5.077	1.556	0.000
y	1.556	7.570	0.000
z	0.000	0.000	4.061

<r²>	93.946
(<r²>)^1/2	9.693

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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