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	hartrees
Energy at 0K	-155.973871
Energy at 298.15K	-155.978868
HF Energy	-155.973871
Nuclear repulsion energy	102.287116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3376	64.56
2	A'	3117	3023	27.40
3	A'	3040	2948	27.65
4	A'	3023	2932	20.41
5	A'	2230	2163	3.85
6	A'	1477	1433	2.71
7	A'	1448	1404	2.45
8	A'	1395	1353	0.35
9	A'	1340	1300	13.23
10	A'	1083	1050	2.55
11	A'	1031	1000	0.15
12	A'	852	827	0.00
13	A'	658	638	38.22
14	A'	515	500	4.94
15	A'	202	196	0.90
16	A"	3122	3029	24.64
17	A"	3054	2962	8.82
18	A"	1466	1422	5.41
19	A"	1277	1239	0.02
20	A"	1096	1063	0.70
21	A"	787	763	1.31
22	A"	648	628	39.43
23	A"	359	349	4.77
24	A"	226	219	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.886	0.000
C2	0.000	-0.848	0.000
C3	0.738	0.418	0.000
C4	-0.178	1.653	0.000
H5	-1.177	-2.806	0.000
H6	1.402	0.444	0.882
H7	1.402	0.444	-0.882
H8	0.423	2.576	0.000
H9	-0.826	1.662	-0.890
H10	-0.826	1.662	0.890

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2127	2.6777	3.5674	1.0720	3.2132	3.2132	4.5838	3.6635	3.6635
C2	1.2127		1.4650	2.5072	2.2847	2.1008	2.1008	3.4498	2.7882	2.7882
C3	2.6777	1.4650		1.5382	3.7496	1.1044	1.1044	2.1812	2.1882	2.1882
C4	3.5674	2.5072	1.5382		4.5697	2.1766	2.1766	1.1014	1.1011	1.1011
H5	1.0720	2.2847	3.7496	4.5697		4.2419	4.2419	5.6149	4.5695	4.5695
H6	3.2132	2.1008	1.1044	2.1766	4.2419		1.7641	2.5063	3.0968	2.5397
H7	3.2132	2.1008	1.1044	2.1766	4.2419	1.7641		2.5063	2.5397	3.0968
H8	4.5838	3.4498	2.1812	1.1014	5.6149	2.5063	2.5063		1.7856	1.7856
H9	3.6635	2.7882	2.1882	1.1011	4.5695	3.0968	2.5397	1.7856		1.7801
H10	3.6635	2.7882	2.1882	1.1011	4.5695	2.5397	3.0968	1.7856	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.144	C2	C1	H5	179.750
C2	C3	C4	113.178	C2	C3	H6	108.888
C2	C3	H7	108.888	C3	C4	H8	110.351
C3	C4	H9	110.930	C3	C4	H10	110.930
C4	C3	H6	109.815	C4	C3	H7	109.815
H6	C3	H7	105.999	H8	C4	H9	108.330
H8	C4	H10	108.330	H9	C4	H10	107.869

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

using model chemistry: B3LYP/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	-0.416
2	C	0.307
3	C	-0.017
4	C	-0.016
5	H	-0.029
6	H	0.044
7	H	0.044
8	H	0.017
9	H	0.033
10	H	0.033

	x	y	z	Total
	0.314	0.688	0.000	0.756
CHELPG
AIM
ESP

	x	y	z
x	5.517	1.578	0.000
y	1.578	8.262	0.000
z	0.000	0.000	4.393

<r²>	94.595
(<r²>)^1/2	9.726

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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