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	hartrees
Energy at 0K	-155.786427
Energy at 298.15K	-155.791424
HF Energy	-155.786427
Nuclear repulsion energy	102.848077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3349	61.50
2	A'	3163	3018	24.71
3	A'	3076	2935	25.34
4	A'	3059	2919	17.70
5	A'	2258	2155	3.33
6	A'	1515	1446	3.52
7	A'	1482	1415	2.86
8	A'	1421	1356	1.61
9	A'	1357	1295	10.19
10	A'	1098	1048	3.91
11	A'	1047	999	0.23
12	A'	866	826	0.05
13	A'	643	613	49.06
14	A'	526	502	3.93
15	A'	204	194	0.73
16	A"	3168	3024	21.99
17	A"	3097	2955	7.80
18	A"	1506	1437	6.16
19	A"	1292	1233	0.17
20	A"	1108	1058	0.45
21	A"	790	754	1.91
22	A"	630	601	51.17
23	A"	370	353	3.90
24	A"	224	214	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.874	0.000
C2	0.000	-0.843	0.000
C3	0.738	0.415	0.000
C4	-0.176	1.643	0.000
H5	-1.178	-2.787	0.000
H6	1.398	0.442	0.876
H7	1.398	0.442	-0.876
H8	0.417	2.561	0.000
H9	-0.819	1.648	-0.884
H10	-0.819	1.648	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2074	2.6653	3.5458	1.0658	3.1993	3.1993	4.5569	3.6369	3.6369
C2	1.2074		1.4580	2.4917	2.2732	2.0911	2.0911	3.4294	2.7673	2.7673
C3	2.6653	1.4580		1.5308	3.7311	1.0973	1.0973	2.1701	2.1742	2.1742
C4	3.5458	2.4917	1.5308		4.5414	2.1647	2.1647	1.0937	1.0930	1.0930
H5	1.0658	2.2732	3.7311	4.5414		4.2225	4.2225	5.5809	4.5367	4.5367
H6	3.1993	2.0911	1.0973	2.1647	4.2225		1.7527	2.4936	3.0769	2.5237
H7	3.1993	2.0911	1.0973	2.1647	4.2225	1.7527		2.4936	2.5237	3.0769
H8	4.5569	3.4294	2.1701	1.0937	5.5809	2.4936	2.4936		1.7731	1.7731
H9	3.6369	2.7673	2.1742	1.0930	4.5367	3.0769	2.5237	1.7731		1.7676
H10	3.6369	2.7673	2.1742	1.0930	4.5367	2.5237	3.0769	1.7731	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.096	C2	C1	H5	179.797
C2	C3	C4	112.931	C2	C3	H6	109.020
C2	C3	H7	109.020	C3	C4	H8	110.451
C3	C4	H9	110.824	C3	C4	H10	110.824
C4	C3	H6	109.812	C4	C3	H7	109.812
H6	C3	H7	106.006	H8	C4	H9	108.363
H8	C4	H10	108.363	H9	C4	H10	107.921

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

using model chemistry: HSEh1PBE/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	-0.443
2	C	0.246
3	C	-0.355
4	C	-0.387
5	H	0.188
6	H	0.162
7	H	0.162
8	H	0.133
9	H	0.146
10	H	0.146

	x	y	z	Total
	0.279	0.665	0.000	0.721
CHELPG
AIM
ESP

	x	y	z
x	5.174	1.612	0.000
y	1.612	7.765	0.000
z	0.000	0.000	4.107

<r²>	93.365
(<r²>)^1/2	9.663

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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