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	hartrees
Energy at 0K	-155.956006
Energy at 298.15K	-155.961006
HF Energy	-155.956006
Nuclear repulsion energy	103.067981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3333	49.29
2	A'	3143	3000	33.09
3	A'	3068	2928	31.34
4	A'	3058	2919	20.40
5	A'	2243	2141	5.18
6	A'	1525	1455	5.41
7	A'	1493	1425	3.96
8	A'	1427	1362	3.22
9	A'	1364	1302	8.35
10	A'	1103	1053	3.97
11	A'	1044	997	0.33
12	A'	863	823	0.03
13	A'	646	616	48.40
14	A'	524	500	6.36
15	A'	201	192	1.28
16	A"	3152	3008	31.39
17	A"	3089	2949	7.83
18	A"	1517	1448	8.88
19	A"	1306	1247	0.08
20	A"	1118	1067	0.74
21	A"	792	756	1.29
22	A"	638	609	50.20
23	A"	364	347	6.43
24	A"	223	213	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.870	0.000
C2	0.000	-0.843	0.000
C3	0.736	0.414	0.000
C4	-0.178	1.640	0.000
H5	-1.172	-2.781	0.000
H6	1.394	0.439	0.875
H7	1.394	0.439	-0.875
H8	0.413	2.558	0.000
H9	-0.820	1.647	-0.882
H10	-0.820	1.647	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2013	2.6578	3.5378	1.0636	3.1885	3.1885	4.5477	3.6308	3.6308
C2	1.2013		1.4566	2.4891	2.2649	2.0862	2.0862	3.4262	2.7657	2.7657
C3	2.6578	1.4566		1.5294	3.7213	1.0947	1.0947	2.1688	2.1726	2.1726
C4	3.5378	2.4891	1.5294		4.5312	2.1627	2.1627	1.0920	1.0908	1.0908
H5	1.0636	2.2649	3.7213	4.5312		4.2094	4.2094	5.5695	4.5286	4.5286
H6	3.1885	2.0862	1.0947	2.1627	4.2094		1.7496	2.4937	3.0733	2.5218
H7	3.1885	2.0862	1.0947	2.1627	4.2094	1.7496		2.4937	2.5218	3.0733
H8	4.5477	3.4262	2.1688	1.0920	5.5695	2.4937	2.4937		1.7685	1.7685
H9	3.6308	2.7657	2.1726	1.0908	4.5286	3.0733	2.5218	1.7685		1.7637
H10	3.6308	2.7657	2.1726	1.0908	4.5286	2.5218	3.0733	1.7685	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.102	C2	C1	H5	179.774
C2	C3	C4	112.919	C2	C3	H6	108.889
C2	C3	H7	108.889	C3	C4	H8	110.549
C3	C4	H9	110.918	C3	C4	H10	110.918
C4	C3	H6	109.905	C4	C3	H7	109.905
H6	C3	H7	106.098	H8	C4	H9	108.231
H8	C4	H10	108.231	H9	C4	H10	107.885

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

using model chemistry: mPW1PW91/6-311G*

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	-0.319
2	C	0.126
3	C	-0.598
4	C	-0.643
5	H	0.237
6	H	0.253
7	H	0.253
8	H	0.223
9	H	0.234
10	H	0.234

	x	y	z	Total
	0.309	0.678	0.000	0.745
CHELPG
AIM
ESP

	x	y	z
x	5.546	1.481	0.000
y	1.481	8.088	0.000
z	0.000	0.000	4.439

<r²>	93.337
(<r²>)^1/2	9.661

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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