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	hartrees
Energy at 0K	-155.929626
Energy at 298.15K	-155.934490
HF Energy	-155.929626
Nuclear repulsion energy	102.081311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3393	54.79
2	A'	3027	3015	34.79
3	A'	2965	2953	32.58
4	A'	2938	2927	22.43
5	A'	2149	2141	4.99
6	A'	1473	1467	3.51
7	A'	1443	1437	2.82
8	A'	1377	1371	1.24
9	A'	1311	1306	9.92
10	A'	1059	1055	2.72
11	A'	983	979	0.39
12	A'	821	818	0.06
13	A'	620	617	45.50
14	A'	499	497	4.10
15	A'	193	192	1.00
16	A"	3034	3022	32.83
17	A"	2959	2947	10.87
18	A"	1462	1457	6.50
19	A"	1256	1251	0.03
20	A"	1079	1075	0.51
21	A"	772	769	0.95
22	A"	610	607	47.10
23	A"	340	339	4.56
24	A"	216	215	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.345	-1.469	0.000
C2	0.746	-0.416	0.000
C3	0.000	0.847	0.000
C4	-1.540	0.654	0.000
H5	1.877	-2.395	0.000
H6	0.297	1.441	0.881
H7	0.297	1.441	-0.881
H8	-2.047	1.630	0.000
H9	-1.864	0.095	-0.889
H10	-1.864	0.095	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2116	2.6785	3.5820	1.0675	3.2161	3.2161	4.5940	3.6787	3.6787
C2	1.2116		1.4670	2.5240	2.2790	2.1038	2.1038	3.4616	2.8038	2.8038
C3	2.6785	1.4670		1.5522	3.7459	1.1030	1.1030	2.1910	2.1973	2.1973
C4	3.5820	2.5240	1.5522		4.5792	2.1838	2.1838	1.0994	1.0983	1.0983
H5	1.0675	2.2790	3.7459	4.5792		4.2408	4.2408	5.6204	4.5806	4.5806
H6	3.2161	2.1038	1.1030	2.1838	4.2408		1.7620	2.5103	3.0997	2.5449
H7	3.2161	2.1038	1.1030	2.1838	4.2408	1.7620		2.5103	2.5449	3.0997
H8	4.5940	3.4616	2.1910	1.0994	5.6204	2.5103	2.5103		1.7825	1.7825
H9	3.6787	2.8038	2.1973	1.0983	4.5806	3.0997	2.5449	1.7825		1.7774
H10	3.6787	2.8038	2.1973	1.0983	4.5806	2.5449	3.0997	1.7825	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.067	C2	C1	H5	179.739
C2	C3	C4	113.407	C2	C3	H6	109.074
C2	C3	H7	109.074	C3	C4	H8	110.273
C3	C4	H9	110.831	C3	C4	H10	110.831
C4	C3	H6	109.499	C4	C3	H7	109.499
H6	C3	H7	106.022	H8	C4	H9	108.396
H8	C4	H10	108.396	H9	C4	H10	108.026

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.142
2	C	-0.036
3	C	-0.233
4	C	-0.284
5	H	0.103
6	H	0.130
7	H	0.130
8	H	0.102
9	H	0.114
10	H	0.114

	x	y	z	Total
	-0.443	0.626	0.000	0.767
CHELPG
AIM
ESP

	x	y	z
x	6.681	-2.024	0.000
y	-2.024	7.835	0.000
z	0.000	0.000	4.674

<r²>	95.320
(<r²>)^1/2	9.763

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

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

States and conformations

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