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	hartrees
Energy at 0K	-155.764669
Energy at 298.15K	-155.769664
HF Energy	-155.764669
Nuclear repulsion energy	102.807804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3350	55.78
2	A'	3167	3019	24.99
3	A'	3085	2940	25.14
4	A'	3065	2921	17.57
5	A'	2261	2155	3.16
6	A'	1532	1460	4.01
7	A'	1502	1432	2.94
8	A'	1436	1368	1.95
9	A'	1370	1306	10.37
10	A'	1106	1054	4.18
11	A'	1053	1004	0.27
12	A'	869	828	0.03
13	A'	632	602	51.01
14	A'	526	501	3.23
15	A'	203	194	0.70
16	A"	3173	3025	22.08
17	A"	3102	2956	7.95
18	A"	1523	1451	6.77
19	A"	1304	1243	0.19
20	A"	1120	1068	0.41
21	A"	796	759	1.97
22	A"	619	590	52.74
23	A"	369	352	3.47
24	A"	225	214	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.874	0.000
C2	0.000	-0.843	0.000
C3	0.739	0.415	0.000
C4	-0.177	1.642	0.000
H5	-1.180	-2.787	0.000
H6	1.399	0.444	0.877
H7	1.399	0.444	-0.877
H8	0.418	2.562	0.000
H9	-0.820	1.648	-0.885
H10	-0.820	1.648	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2074	2.6664	3.5453	1.0670	3.2023	3.2023	4.5574	3.6362	3.6362
C2	1.2074		1.4591	2.4917	2.2743	2.0938	2.0938	3.4302	2.7674	2.7674
C3	2.6664	1.4591		1.5311	3.7333	1.0981	1.0981	2.1703	2.1753	2.1753
C4	3.5453	2.4917	1.5311		4.5418	2.1647	2.1647	1.0948	1.0940	1.0940
H5	1.0670	2.2743	3.7333	4.5418		4.2267	4.2267	5.5824	4.5365	4.5365
H6	3.2023	2.0938	1.0981	2.1647	4.2267		1.7542	2.4926	3.0781	2.5239
H7	3.2023	2.0938	1.0981	2.1647	4.2267	1.7542		2.4926	2.5239	3.0781
H8	4.5574	3.4302	2.1703	1.0948	5.5824	2.4926	2.4926		1.7751	1.7751
H9	3.6362	2.7674	2.1753	1.0940	4.5365	3.0781	2.5239	1.7751		1.7697
H10	3.6362	2.7674	2.1753	1.0940	4.5365	2.5239	3.0781	1.7751	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.065	C2	C1	H5	179.802
C2	C3	C4	112.856	C2	C3	H6	109.114
C2	C3	H7	109.114	C3	C4	H8	110.382
C3	C4	H9	110.822	C3	C4	H10	110.822
C4	C3	H6	109.748	C4	C3	H7	109.748
H6	C3	H7	106.029	H8	C4	H9	108.383
H8	C4	H10	108.383	H9	C4	H10	107.957

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

using model chemistry: PBE1PBE/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	-0.505
2	C	0.289
3	C	-0.452
4	C	-0.517
5	H	0.225
6	H	0.204
7	H	0.204
8	H	0.177
9	H	0.188
10	H	0.188

	x	y	z	Total
	0.271	0.645	0.000	0.700
CHELPG
AIM
ESP

	x	y	z
x	5.105	1.605	0.000
y	1.605	7.653	0.000
z	0.000	0.000	4.047

<r²>	93.398
(<r²>)^1/2	9.664

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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