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	hartrees
Energy at 0K	-155.749555
Energy at 298.15K	-155.754347
HF Energy	-155.749555
Nuclear repulsion energy	102.135677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3379	57.65
2	A'	3080	3038	24.06
3	A'	2997	2956	26.05
4	A'	2967	2927	19.54
5	A'	2176	2146	3.96
6	A'	1471	1451	3.07
7	A'	1435	1415	2.51
8	A'	1372	1353	0.93
9	A'	1307	1289	11.78
10	A'	1060	1045	3.44
11	A'	1014	1000	0.13
12	A'	841	829	0.14
13	A'	573	565	48.97
14	A'	498	491	0.76
15	A'	193	190	0.45
16	A"	3086	3044	21.42
17	A"	3001	2960	9.13
18	A"	1460	1440	5.64
19	A"	1249	1232	0.21
20	A"	1071	1056	0.42
21	A"	767	757	1.98
22	A"	554	547	50.55
23	A"	347	342	1.42
24	A"	216	213	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.635	-1.888	0.000
C2	0.000	-0.846	0.000
C3	0.741	0.414	0.000
C4	-0.174	1.655	0.000
H5	-1.190	-2.806	0.000
H6	1.408	0.444	0.882
H7	1.408	0.444	-0.882
H8	0.428	2.577	0.000
H9	-0.822	1.664	-0.890
H10	-0.822	1.664	0.890

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2195	2.6817	3.5729	1.0727	3.2228	3.2228	4.5900	3.6664	3.6664
C2	1.2195		1.4623	2.5079	2.2922	2.1035	2.1035	3.4506	2.7876	2.7876
C3	2.6817	1.4623		1.5418	3.7544	1.1061	1.1061	2.1854	2.1900	2.1900
C4	3.5729	2.5079	1.5418		4.5752	2.1788	2.1788	1.1016	1.1008	1.1008
H5	1.0727	2.2922	3.7544	4.5752		4.2527	4.2527	5.6211	4.5724	4.5724
H6	3.2228	2.1035	1.1061	2.1788	4.2527		1.7641	2.5074	3.0983	2.5415
H7	3.2228	2.1035	1.1061	2.1788	4.2527	1.7641		2.5074	2.5415	3.0983
H8	4.5900	3.4506	2.1854	1.1016	5.6211	2.5074	2.5074		1.7861	1.7861
H9	3.6664	2.7876	2.1900	1.1008	4.5724	3.0983	2.5415	1.7861		1.7800
H10	3.6664	2.7876	2.1900	1.1008	4.5724	2.5415	3.0983	1.7861	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.070	C2	C1	H5	179.786
C2	C3	C4	113.164	C2	C3	H6	109.182
C2	C3	H7	109.182	C3	C4	H8	110.423
C3	C4	H9	110.827	C3	C4	H10	110.827
C4	C3	H6	109.637	C4	C3	H7	109.637
H6	C3	H7	105.770	H8	C4	H9	108.384
H8	C4	H10	108.384	H9	C4	H10	107.901

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

using model chemistry: PBEPBE/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	-0.428
2	C	0.293
3	C	-0.353
4	C	-0.362
5	H	0.152
6	H	0.150
7	H	0.150
8	H	0.123
9	H	0.138
10	H	0.138

	x	y	z	Total
	0.289	0.684	0.000	0.743
CHELPG
AIM
ESP

	x	y	z
x	5.314	1.693	0.000
y	1.693	8.099	0.000
z	0.000	0.000	4.184

<r²>	94.514
(<r²>)^1/2	9.722

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

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

States and conformations

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