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	hartrees
Energy at 0K	-154.939949
Energy at 298.15K	-154.945314
HF Energy	-154.939949
Nuclear repulsion energy	103.301851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3293	63.09
2	A'	3237	2941	51.05
3	A'	3184	2893	19.00
4	A'	3171	2880	37.63
5	A'	2384	2166	2.35
6	A'	1621	1472	3.18
7	A'	1601	1455	2.73
8	A'	1536	1396	1.22
9	A'	1472	1338	11.75
10	A'	1180	1072	3.47
11	A'	1080	981	0.75
12	A'	889	807	0.95
13	A'	818	743	44.66
14	A'	568	516	13.11
15	A'	226	206	1.72
16	A"	3248	2951	52.40
17	A"	3211	2917	4.68
18	A"	1611	1464	5.84
19	A"	1396	1268	0.03
20	A"	1206	1096	0.94
21	A"	848	771	2.14
22	A"	811	737	46.19
23	A"	406	369	10.80
24	A"	244	221	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.322	-1.455	0.000
C2	0.739	-0.423	0.000
C3	0.000	0.848	0.000
C4	-1.519	0.650	0.000
H5	1.844	-2.371	0.000
H6	0.300	1.421	0.872
H7	0.300	1.421	-0.872
H8	-2.022	1.612	0.000
H9	-1.836	0.098	-0.878
H10	-1.836	0.098	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1846	2.6552	3.5354	1.0549	3.1742	3.1742	4.5370	3.6264	3.6264
C2	1.1846		1.4706	2.5000	2.2395	2.0870	2.0870	3.4300	2.7696	2.7696
C3	2.6552	1.4706		1.5318	3.7100	1.0856	1.0856	2.1615	2.1687	2.1687
C4	3.5354	2.5000	1.5318		4.5208	2.1597	2.1597	1.0855	1.0845	1.0845
H5	1.0549	2.2395	3.7100	4.5208		4.1865	4.1865	5.5508	4.5175	4.5175
H6	3.1742	2.0870	1.0856	2.1597	4.1865		1.7432	2.4877	3.0619	2.5127
H7	3.1742	2.0870	1.0856	2.1597	4.1865	1.7432		2.4877	2.5127	3.0619
H8	4.5370	3.4300	2.1615	1.0855	5.5508	2.4877	2.4877		1.7601	1.7601
H9	3.6264	2.7696	2.1687	1.0845	4.5175	3.0619	2.5127	1.7601		1.7563
H10	3.6264	2.7696	2.1687	1.0845	4.5175	2.5127	3.0619	1.7601	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.311	C2	C1	H5	179.786
C2	C3	C4	112.730	C2	C3	H6	108.522
C2	C3	H7	108.522	C3	C4	H8	110.176
C3	C4	H9	110.815	C3	C4	H10	110.815
C4	C3	H6	110.033	C4	C3	H7	110.033
H6	C3	H7	106.808	H8	C4	H9	108.406
H8	C4	H10	108.406	H9	C4	H10	108.140

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

using model chemistry: HF/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	-0.167
2	C	-0.054
3	C	-0.213
4	C	-0.224
5	H	0.112
6	H	0.126
7	H	0.126
8	H	0.093
9	H	0.101
10	H	0.101

	x	y	z	Total
	-0.455	0.599	0.000	0.752
CHELPG
AIM
ESP

	x	y	z
x	5.967	-1.718	0.000
y	-1.718	7.131	0.000
z	0.000	0.000	4.372

<r²>	93.372
(<r²>)^1/2	9.663

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

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

States and conformations

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