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	hartrees
Energy at 0K	-155.123371
Energy at 298.15K	-155.128275
HF Energy	-155.123371
Nuclear repulsion energy	103.442918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3360	81.36
2	A'	3064	3031	12.87
3	A'	2981	2948	19.31
4	A'	2954	2922	9.66
5	A'	2191	2167	10.86
6	A'	1429	1413	6.51
7	A'	1394	1379	5.96
8	A'	1340	1325	5.21
9	A'	1292	1278	5.03
10	A'	1063	1051	3.18
11	A'	1032	1021	0.46
12	A'	858	848	1.06
13	A'	631	624	44.45
14	A'	513	508	8.53
15	A'	193	191	1.41
16	A"	3064	3031	10.27
17	A"	2986	2953	2.03
18	A"	1416	1401	9.94
19	A"	1229	1216	0.13
20	A"	1053	1041	0.81
21	A"	756	747	2.85
22	A"	619	612	47.82
23	A"	357	353	8.08
24	A"	211	208	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.646	-1.847	0.000
C2	0.000	-0.831	0.000
C3	0.738	0.404	0.000
C4	-0.160	1.624	0.000
H5	-1.216	-2.755	0.000
H6	1.405	0.425	0.879
H7	1.405	0.425	-0.879
H8	0.433	2.548	0.000
H9	-0.809	1.630	-0.886
H10	-0.809	1.630	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2046	2.6426	3.5052	1.0714	3.1852	3.1852	4.5260	3.5925	3.5925
C2	1.2046		1.4382	2.4599	2.2760	2.0795	2.0795	3.4064	2.7378	2.7378
C3	2.6426	1.4382		1.5151	3.7140	1.1036	1.1036	2.1658	2.1638	2.1638
C4	3.5052	2.4599	1.5151		4.5040	2.1585	2.1585	1.0983	1.0981	1.0981
H5	1.0714	2.2760	3.7140	4.5040		4.2137	4.2137	5.5532	4.4920	4.4920
H6	3.1852	2.0795	1.1036	2.1585	4.2137		1.7575	2.4945	3.0771	2.5207
H7	3.1852	2.0795	1.1036	2.1585	4.2137	1.7575		2.4945	2.5207	3.0771
H8	4.5260	3.4064	2.1658	1.0983	5.5532	2.4945	2.4945		1.7806	1.7806
H9	3.5925	2.7378	2.1638	1.0981	4.4920	3.0771	2.5207	1.7806		1.7721
H10	3.5925	2.7378	2.1638	1.0981	4.4920	2.5207	3.0771	1.7806	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.432	C2	C1	H5	179.705
C2	C3	C4	112.773	C2	C3	H6	109.087
C2	C3	H7	109.087	C3	C4	H8	110.933
C3	C4	H9	110.783	C3	C4	H10	110.783
C4	C3	H6	110.042	C4	C3	H7	110.042
H6	C3	H7	105.550	H8	C4	H9	108.321
H8	C4	H10	108.321	H9	C4	H10	107.582

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

using model chemistry: LSDA/cc-pVTZ

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	-0.202
2	C	0.007
3	C	-0.224
4	C	-0.336
5	H	0.137
6	H	0.129
7	H	0.129
8	H	0.114
9	H	0.124
10	H	0.124

	x	y	z	Total
	0.361	0.779	0.000	0.859
CHELPG
AIM
ESP

	x	y	z
x	6.431	1.486	0.000
y	1.486	9.047	0.000
z	0.000	0.000	5.238

<r²>	92.549
(<r²>)^1/2	9.620

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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