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	hartrees
Energy at 0K	-155.770852
Energy at 298.15K	-155.775745
HF Energy	-155.600094
Nuclear repulsion energy	102.564605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3338	50.26
2	A'	3168	3007	29.59
3	A'	3092	2934	25.61
4	A'	3075	2919	19.84
5	A'	2209	2096	0.76
6	A'	1555	1476	2.84
7	A'	1530	1452	2.16
8	A'	1458	1384	0.85
9	A'	1387	1317	12.19
10	A'	1116	1059	3.52
11	A'	1044	991	0.34
12	A'	861	818	0.08
13	A'	589	559	50.47
14	A'	508	482	0.59
15	A'	196	186	0.40
16	A"	3176	3015	27.28
17	A"	3110	2952	10.28
18	A"	1546	1468	5.20
19	A"	1320	1253	0.07
20	A"	1137	1080	0.39
21	A"	806	765	1.09
22	A"	574	545	51.01
23	A"	351	333	1.16
24	A"	224	212	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.630	-1.882	0.000
C2	0.000	-0.846	0.000
C3	0.743	0.418	0.000
C4	-0.178	1.647	0.000
H5	-1.180	-2.793	0.000
H6	1.399	0.449	0.877
H7	1.399	0.449	-0.877
H8	0.414	2.566	0.000
H9	-0.820	1.650	-0.884
H10	-0.820	1.650	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2126	2.6782	3.5576	1.0648	3.2122	3.2122	4.5686	3.6456	3.6456
C2	1.2126		1.4657	2.4991	2.2773	2.0982	2.0982	3.4367	2.7716	2.7716
C3	2.6782	1.4657		1.5359	3.7429	1.0958	1.0958	2.1730	2.1774	2.1774
C4	3.5576	2.4991	1.5359		4.5521	2.1665	2.1665	1.0933	1.0923	1.0923
H5	1.0648	2.2773	3.7429	4.5521		4.2348	4.2348	5.5914	4.5448	4.5448
H6	3.2122	2.0982	1.0958	2.1665	4.2348		1.7532	2.4944	3.0770	2.5236
H7	3.2122	2.0982	1.0958	2.1665	4.2348	1.7532		2.4944	2.5236	3.0770
H8	4.5686	3.4367	2.1730	1.0933	5.5914	2.4944	2.4944		1.7730	1.7730
H9	3.6456	2.7716	2.1774	1.0923	4.5448	3.0770	2.5236	1.7730		1.7680
H10	3.6456	2.7716	2.1774	1.0923	4.5448	2.5236	3.0770	1.7730	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.141	C2	C1	H5	179.799
C2	C3	C4	112.713	C2	C3	H6	109.145
C2	C3	H7	109.145	C3	C4	H8	110.345
C3	C4	H9	110.753	C3	C4	H10	110.753
C4	C3	H6	109.688	C4	C3	H7	109.688
H6	C3	H7	106.254	H8	C4	H9	108.423
H8	C4	H10	108.423	H9	C4	H10	108.059

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	-0.465
2	C	0.256
3	C	-0.387
4	C	-0.453
5	H	0.207
6	H	0.178
7	H	0.178
8	H	0.154
9	H	0.165
10	H	0.165

	x	y	z	Total
	0.245	0.589	0.000	0.638
CHELPG
AIM
ESP

	x	y	z
x	5.024	1.557	0.000
y	1.557	7.481	0.000
z	0.000	0.000	4.015

<r²>	93.987
(<r²>)^1/2	9.695

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)