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	hartrees
Energy at 0K	-155.923701
Energy at 298.15K	-155.928762
HF Energy	-155.923701
Nuclear repulsion energy	102.688510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3328	62.47
2	A'	3154	3004	29.27
3	A'	3068	2922	21.86
4	A'	3067	2922	26.20
5	A'	2254	2147	7.93
6	A'	1507	1436	5.31
7	A'	1483	1412	4.06
8	A'	1428	1360	3.44
9	A'	1366	1301	8.23
10	A'	1102	1050	4.06
11	A'	1041	992	0.45
12	A'	859	818	0.01
13	A'	670	638	61.31
14	A'	531	506	10.61
15	A'	211	201	1.74
16	A"	3157	3007	26.16
17	A"	3107	2960	4.42
18	A"	1510	1438	8.78
19	A"	1299	1237	0.03
20	A"	1116	1063	0.82
21	A"	792	755	1.18
22	A"	658	627	66.07
23	A"	372	355	9.48
24	A"	222	212	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.649	-1.868	0.000
C2	0.000	-0.848	0.000
C3	0.749	0.412	0.000
C4	-0.166	1.644	0.000
H5	-1.234	-2.760	0.000
H6	1.404	0.432	0.879
H7	1.404	0.432	-0.879
H8	0.434	2.559	0.000
H9	-0.808	1.650	-0.885
H10	-0.808	1.650	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2088	2.6744	3.5451	1.0669	3.2056	3.2056	4.5572	3.6313	3.6313
C2	1.2088		1.4659	2.4977	2.2757	2.0933	2.0933	3.4343	2.7707	2.7707
C3	2.6744	1.4659		1.5348	3.7410	1.0959	1.0959	2.1698	2.1774	2.1774
C4	3.5451	2.4977	1.5348		4.5319	2.1689	2.1689	1.0938	1.0932	1.0932
H5	1.0669	2.2757	3.7410	4.5319		4.2333	4.2333	5.5743	4.5184	4.5184
H6	3.2056	2.0933	1.0959	2.1689	4.2333		1.7578	2.4968	3.0797	2.5247
H7	3.2056	2.0933	1.0959	2.1689	4.2333	1.7578		2.4968	2.5247	3.0797
H8	4.5572	3.4343	2.1698	1.0938	5.5743	2.4968	2.4968		1.7750	1.7750
H9	3.6313	2.7707	2.1774	1.0932	4.5184	3.0797	2.5247	1.7750		1.7695
H10	3.6313	2.7707	2.1774	1.0932	4.5184	2.5247	3.0797	1.7750	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.277	C2	C1	H5	179.201
C2	C3	C4	112.664	C2	C3	H6	108.733
C2	C3	H7	108.733	C3	C4	H8	110.141
C3	C4	H9	110.773	C3	C4	H10	110.773
C4	C3	H6	109.941	C4	C3	H7	109.941
H6	C3	H7	106.636	H8	C4	H9	108.507
H8	C4	H10	108.507	H9	C4	H10	108.063

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.061
2	C	-0.022
3	C	-0.494
4	C	-0.531
5	H	0.236
6	H	0.185
7	H	0.185
8	H	0.160
9	H	0.171
10	H	0.171

	x	y	z	Total
	0.336	0.766	0.000	0.837
CHELPG
AIM
ESP

	x	y	z
x	6.064	1.470	0.000
y	1.470	8.486	0.000
z	0.000	0.000	5.001

<r²>	94.075
(<r²>)^1/2	9.699

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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