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	hartrees
Energy at 0K	-155.682591
Energy at 298.15K	-155.687562
HF Energy	-155.557892
Nuclear repulsion energy	102.064783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3514	47.73
2	A'	3152	3152	35.37
3	A'	3072	3072	27.90
4	A'	3054	3054	23.55
5	A'	2188	2188	0.58
6	A'	1568	1568	4.83
7	A'	1549	1549	3.07
8	A'	1477	1477	1.95
9	A'	1401	1401	8.11
10	A'	1129	1129	5.50
11	A'	1042	1042	0.78
12	A'	854	854	0.20
13	A'	639	639	61.95
14	A'	514	514	2.99
15	A'	196	196	0.88
16	A"	3160	3160	33.27
17	A"	3088	3088	12.83
18	A"	1559	1559	6.48
19	A"	1331	1331	0.13
20	A"	1158	1158	0.45
21	A"	825	825	1.84
22	A"	628	628	64.00
23	A"	348	348	3.04
24	A"	218	218	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.893	0.000
C2	0.000	-0.852	0.000
C3	0.745	0.418	0.000
C4	-0.176	1.659	0.000
H5	-1.189	-2.803	0.000
H6	1.404	0.453	0.878
H7	1.404	0.453	-0.878
H8	0.423	2.576	0.000
H9	-0.818	1.665	-0.886
H10	-0.818	1.665	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2207	2.6926	3.5817	1.0643	3.2315	3.2315	4.5927	3.6708	3.6708
C2	1.2207		1.4721	2.5168	2.2850	2.1084	2.1084	3.4535	2.7904	2.7904
C3	2.6926	1.4721		1.5458	3.7569	1.0980	1.0980	2.1822	2.1872	2.1872
C4	3.5817	2.5168	1.5458		4.5755	2.1724	2.1724	1.0949	1.0941	1.0941
H5	1.0643	2.2850	3.7569	4.5755		4.2543	4.2543	5.6150	4.5697	4.5697
H6	3.2315	2.1084	1.0980	2.1724	4.2543		1.7556	2.4976	3.0845	2.5306
H7	3.2315	2.1084	1.0980	2.1724	4.2543	1.7556		2.4976	2.5306	3.0845
H8	4.5927	3.4535	2.1822	1.0949	5.6150	2.4976	2.4976		1.7758	1.7758
H9	3.6708	2.7904	2.1872	1.0941	4.5697	3.0845	2.5306	1.7758		1.7716
H10	3.6708	2.7904	2.1872	1.0941	4.5697	2.5306	3.0845	1.7758	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.959	C2	C1	H5	179.776
C2	C3	C4	112.998	C2	C3	H6	109.383
C2	C3	H7	109.383	C3	C4	H8	110.291
C3	C4	H9	110.731	C3	C4	H10	110.731
C4	C3	H6	109.345	C4	C3	H7	109.345
H6	C3	H7	106.158	H8	C4	H9	108.440
H8	C4	H10	108.440	H9	C4	H10	108.127

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

using model chemistry: B2PLYP/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	-0.436
2	C	0.113
3	C	-0.298
4	C	-0.399
5	H	0.247
6	H	0.168
7	H	0.168
8	H	0.139
9	H	0.150
10	H	0.150

	x	y	z	Total
	0.255	0.617	0.000	0.668
CHELPG
AIM
ESP

	x	y	z
x	4.926	1.601	0.000
y	1.601	7.343	0.000
z	0.000	0.000	3.905

<r²>	95.060
(<r²>)^1/2	9.750

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

using model chemistry: B2PLYP/6-31G

States and conformations

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