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	hartrees
Energy at 0K	-155.120706
Energy at 298.15K	-155.125833
HF Energy	-155.120706
Nuclear repulsion energy	102.453333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3376	54.42
2	A'	3129	3019	25.62
3	A'	3062	2955	22.65
4	A'	3046	2939	13.94
5	A'	2245	2166	1.39
6	A'	1569	1514	4.81
7	A'	1539	1485	4.13
8	A'	1463	1412	3.43
9	A'	1378	1329	6.10
10	A'	1121	1081	7.24
11	A'	1000	965	0.50
12	A'	841	811	0.03
13	A'	728	703	47.31
14	A'	539	520	9.63
15	A'	209	202	1.71
16	A"	3140	3029	23.45
17	A"	3074	2966	6.39
18	A"	1564	1509	7.01
19	A"	1340	1293	0.41
20	A"	1149	1109	0.53
21	A"	814	785	4.11
22	A"	724	698	49.98
23	A"	375	362	8.69
24	A"	224	216	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-1.873	0.000
C2	0.000	-0.848	0.000
C3	0.754	0.410	0.000
C4	-0.182	1.650	0.000
H5	-1.196	-2.774	0.000
H6	1.405	0.444	0.884
H7	1.405	0.444	-0.884
H8	0.411	2.570	0.000
H9	-0.820	1.641	-0.888
H10	-0.820	1.641	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2064	2.6733	3.5517	1.0614	3.2116	3.2116	4.5650	3.6292	3.6292
C2	1.2064		1.4670	2.5040	2.2678	2.1032	2.1032	3.4428	2.7670	2.7670
C3	2.6733	1.4670		1.5529	3.7347	1.0981	1.0981	2.1870	2.1867	2.1867
C4	3.5517	2.5040	1.5529		4.5388	2.1805	2.1805	1.0951	1.0938	1.0938
H5	1.0614	2.2678	3.7347	4.5388		4.2314	4.2314	5.5812	4.5196	4.5196
H6	3.2116	2.1032	1.0981	2.1805	4.2314		1.7670	2.5086	3.0865	2.5274
H7	3.2116	2.1032	1.0981	2.1805	4.2314	1.7670		2.5086	2.5274	3.0865
H8	4.5650	3.4428	2.1870	1.0951	5.5812	2.5086	2.5086		1.7799	1.7799
H9	3.6292	2.7670	2.1867	1.0938	4.5196	3.0865	2.5274	1.7799		1.7762
H10	3.6292	2.7670	2.1867	1.0938	4.5196	2.5274	3.0865	1.7799	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.114	C2	C1	H5	179.960
C2	C3	C4	111.999	C2	C3	H6	109.312
C2	C3	H7	109.312	C3	C4	H8	110.162
C3	C4	H9	110.219	C3	C4	H10	110.219
C4	C3	H6	109.478	C4	C3	H7	109.478
H6	C3	H7	107.137	H8	C4	H9	108.813
H8	C4	H10	108.813	H9	C4	H10	108.573

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

using model chemistry: B3LYP/3-21G

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	-0.376
2	C	0.141
3	C	-0.523
4	C	-0.537
5	H	0.237
6	H	0.229
7	H	0.229
8	H	0.190
9	H	0.204
10	H	0.204

	x	y	z	Total
	0.252	0.673	0.000	0.719
CHELPG
AIM
ESP

	x	y	z
x	4.707	1.645	0.000
y	1.645	7.200	0.000
z	0.000	0.000	3.638

<r²>	94.006
(<r²>)^1/2	9.696

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

using model chemistry: B3LYP/3-21G

States and conformations

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