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	hartrees
Energy at 0K	-154.899077
Energy at 298.15K	-154.904412
HF Energy	-154.899077
Nuclear repulsion energy	103.205231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3293	52.27
2	A'	3280	2947	47.70
3	A'	3218	2891	20.36
4	A'	3212	2886	37.96
5	A'	2413	2168	0.86
6	A'	1649	1481	1.95
7	A'	1628	1463	1.93
8	A'	1564	1405	0.52
9	A'	1492	1341	13.12
10	A'	1192	1071	3.75
11	A'	1089	978	0.86
12	A'	896	805	1.18
13	A'	801	720	49.34
14	A'	570	512	9.84
15	A'	227	204	1.13
16	A"	3291	2957	47.64
17	A"	3247	2917	9.36
18	A"	1640	1473	4.12
19	A"	1410	1267	0.00
20	A"	1220	1096	0.44
21	A"	855	768	1.03
22	A"	793	713	51.58
23	A"	408	366	7.60
24	A"	243	219	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	-1.456	0.000
C2	0.733	-0.429	0.000
C3	0.000	0.848	0.000
C4	-1.520	0.655	0.000
H5	1.848	-2.377	0.000
H6	0.300	1.422	0.870
H7	0.300	1.422	-0.870
H8	-2.020	1.618	0.000
H9	-1.840	0.105	-0.878
H10	-1.840	0.105	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1874	2.6596	3.5463	1.0567	3.1779	3.1779	4.5464	3.6403	3.6403
C2	1.1874		1.4722	2.5003	2.2441	2.0909	2.0909	3.4308	2.7703	2.7703
C3	2.6596	1.4722		1.5325	3.7163	1.0853	1.0853	2.1623	2.1697	2.1697
C4	3.5463	2.5003	1.5325		4.5316	2.1590	2.1590	1.0851	1.0840	1.0840
H5	1.0567	2.2441	3.7163	4.5316		4.1931	4.1931	5.5606	4.5310	4.5310
H6	3.1779	2.0909	1.0853	2.1590	4.1931		1.7409	2.4864	3.0614	2.5131
H7	3.1779	2.0909	1.0853	2.1590	4.1931	1.7409		2.4864	2.5131	3.0614
H8	4.5464	3.4308	2.1623	1.0851	5.5606	2.4864	2.4864		1.7583	1.7583
H9	3.6403	2.7703	2.1697	1.0840	4.5310	3.0614	2.5131	1.7583		1.7555
H10	3.6403	2.7703	2.1697	1.0840	4.5310	2.5131	3.0614	1.7583	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.675	C2	C1	H5	179.219
C2	C3	C4	112.621	C2	C3	H6	108.742
C2	C3	H7	108.742	C3	C4	H8	110.223
C3	C4	H9	110.877	C3	C4	H10	110.877
C4	C3	H6	109.948	C4	C3	H7	109.948
H6	C3	H7	106.650	H8	C4	H9	108.316
H8	C4	H10	108.316	H9	C4	H10	108.142

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

using model chemistry: HF/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	-0.495
2	C	0.135
3	C	-0.352
4	C	-0.476
5	H	0.278
6	H	0.197
7	H	0.197
8	H	0.166
9	H	0.175
10	H	0.175

	x	y	z	Total
	-0.400	0.510	0.000	0.648
CHELPG
AIM
ESP

	x	y	z
x	5.368	-1.754	0.000
y	-1.754	6.731	0.000
z	0.000	0.000	3.955

<r²>	93.343
(<r²>)^1/2	9.661

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

using model chemistry: HF/6-31G*

States and conformations

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