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	hartrees
Energy at 0K	-154.953534
Energy at 298.15K	-154.958900
HF Energy	-154.953534
Nuclear repulsion energy	103.404655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3295	69.46
2	A'	3240	2944	48.64
3	A'	3188	2897	17.44
4	A'	3175	2885	35.93
5	A'	2388	2170	4.17
6	A'	1623	1475	3.77
7	A'	1605	1458	3.12
8	A'	1539	1399	1.07
9	A'	1474	1339	11.62
10	A'	1182	1074	3.89
11	A'	1076	978	0.76
12	A'	886	805	1.00
13	A'	816	742	52.37
14	A'	569	517	15.52
15	A'	228	207	2.10
16	A"	3251	2954	47.99
17	A"	3215	2921	3.36
18	A"	1614	1467	6.23
19	A"	1397	1270	0.10
20	A"	1209	1099	0.88
21	A"	850	773	2.40
22	A"	808	735	54.94
23	A"	407	370	12.50
24	A"	241	219	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.321	-1.453	0.000
C2	0.738	-0.424	0.000
C3	0.000	0.847	0.000
C4	-1.518	0.650	0.000
H5	1.844	-2.369	0.000
H6	0.300	1.419	0.871
H7	0.300	1.419	-0.871
H8	-2.018	1.612	0.000
H9	-1.835	0.100	-0.877
H10	-1.835	0.100	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1831	2.6522	3.5330	1.0546	3.1701	3.1701	4.5325	3.6253	3.6253
C2	1.1831		1.4691	2.4982	2.2377	2.0845	2.0845	3.4262	2.7685	2.7685
C3	2.6522	1.4691		1.5304	3.7068	1.0843	1.0843	2.1582	2.1670	2.1670
C4	3.5330	2.4982	1.5304		4.5184	2.1574	2.1574	1.0842	1.0832	1.0832
H5	1.0546	2.2377	3.7068	4.5184		4.1820	4.1820	5.5464	4.5168	4.5168
H6	3.1701	2.0845	1.0843	2.1574	4.1820		1.7413	2.4837	3.0588	2.5102
H7	3.1701	2.0845	1.0843	2.1574	4.1820	1.7413		2.4837	2.5102	3.0588
H8	4.5325	3.4262	2.1582	1.0842	5.5464	2.4837	2.4837		1.7579	1.7579
H9	3.6253	2.7685	2.1670	1.0832	4.5168	3.0588	2.5102	1.7579		1.7545
H10	3.6253	2.7685	2.1670	1.0832	4.5168	2.5102	3.0588	1.7579	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.379	C2	C1	H5	179.788
C2	C3	C4	112.770	C2	C3	H6	108.504
C2	C3	H7	108.504	C3	C4	H8	110.088
C3	C4	H9	110.854	C3	C4	H10	110.854
C4	C3	H6	110.022	C4	C3	H7	110.022
H6	C3	H7	106.824	H8	C4	H9	108.398
H8	C4	H10	108.398	H9	C4	H10	108.166

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

using model chemistry: HF/TZVP

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	-0.086
2	C	-0.156
3	C	-0.162
4	C	-0.246
5	H	0.175
6	H	0.104
7	H	0.104
8	H	0.098
9	H	0.084
10	H	0.084

	x	y	z	Total
	-0.491	0.630	0.000	0.799
CHELPG
AIM
ESP

	x	y	z
x	6.213	-1.672	0.000
y	-1.672	7.374	0.000
z	0.000	0.000	4.721

<r²>	93.325
(<r²>)^1/2	9.661

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

using model chemistry: HF/TZVP

States and conformations

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