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	hartrees
Energy at 0K	-155.920144
Energy at 298.15K	-155.924926
HF Energy	-155.920144
Nuclear repulsion energy	102.068945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3381	43.15
2	A'	3027	3020	40.22
3	A'	2966	2959	36.23
4	A'	2939	2932	25.70
5	A'	2150	2144	4.43
6	A'	1489	1485	4.14
7	A'	1458	1454	2.84
8	A'	1388	1385	1.67
9	A'	1320	1317	10.30
10	A'	1066	1063	2.94
11	A'	985	983	0.39
12	A'	823	821	0.06
13	A'	573	572	51.76
14	A'	493	492	0.89
15	A'	189	189	0.73
16	A"	3035	3027	38.41
17	A"	2958	2951	13.11
18	A"	1478	1475	7.41
19	A"	1268	1265	0.06
20	A"	1088	1086	0.42
21	A"	774	772	0.89
22	A"	560	559	51.85
23	A"	335	334	2.60
24	A"	216	216	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.344	-1.470	0.000
C2	0.746	-0.416	0.000
C3	0.000	0.847	0.000
C4	-1.539	0.654	0.000
H5	1.877	-2.397	0.000
H6	0.296	1.443	0.880
H7	0.296	1.443	-0.880
H8	-2.048	1.629	0.000
H9	-1.865	0.096	-0.888
H10	-1.865	0.096	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2118	2.6788	3.5810	1.0696	3.2189	3.2189	4.5944	3.6798	3.6798
C2	1.2118		1.4671	2.5230	2.2814	2.1060	2.1060	3.4621	2.8052	2.8052
C3	2.6788	1.4671		1.5510	3.7483	1.1035	1.1035	2.1918	2.1984	2.1984
C4	3.5810	2.5230	1.5510		4.5803	2.1830	2.1830	1.0999	1.0987	1.0987
H5	1.0696	2.2814	3.7483	4.5803		4.2457	4.2457	5.6227	4.5835	4.5835
H6	3.2189	2.1060	1.1035	2.1830	4.2457		1.7602	2.5103	3.1008	2.5471
H7	3.2189	2.1060	1.1035	2.1830	4.2457	1.7602		2.5103	2.5471	3.1008
H8	4.5944	3.4621	2.1918	1.0999	5.6227	2.5103	2.5103		1.7815	1.7815
H9	3.6798	2.8052	2.1984	1.0987	4.5835	3.1008	2.5471	1.7815		1.7765
H10	3.6798	2.8052	2.1984	1.0987	4.5835	2.5471	3.1008	1.7815	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.028	C2	C1	H5	179.716
C2	C3	C4	113.401	C2	C3	H6	109.202
C2	C3	H7	109.202	C3	C4	H8	110.386
C3	C4	H9	110.978	C3	C4	H10	110.978
C4	C3	H6	109.483	C4	C3	H7	109.483
H6	C3	H7	105.787	H8	C4	H9	108.249
H8	C4	H10	108.249	H9	C4	H10	107.895

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	-0.285
2	C	0.098
3	C	-0.513
4	C	-0.577
5	H	0.223
6	H	0.222
7	H	0.222
8	H	0.196
9	H	0.207
10	H	0.207

	x	y	z	Total
	-0.412	0.591	0.000	0.720
CHELPG
AIM
ESP

	x	y	z
x	6.574	-1.998	0.000
y	-1.998	7.748	0.000
z	0.000	0.000	4.609

<r²>	95.349
(<r²>)^1/2	9.765

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)