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	hartrees
Energy at 0K	-155.120696
Energy at 298.15K	-155.125820
HF Energy	-155.120696
Nuclear repulsion energy	102.452248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3376	54.42
2	A'	3128	3019	25.63
3	A'	3062	2954	22.65
4	A'	3045	2938	13.94
5	A'	2245	2166	1.39
6	A'	1569	1514	4.82
7	A'	1539	1485	4.12
8	A'	1461	1410	3.43
9	A'	1376	1327	6.13
10	A'	1120	1081	7.20
11	A'	1000	965	0.51
12	A'	841	811	0.03
13	A'	728	702	47.28
14	A'	539	520	9.66
15	A'	208	201	1.71
16	A"	3139	3029	23.42
17	A"	3074	2966	6.39
18	A"	1563	1508	7.03
19	A"	1338	1291	0.41
20	A"	1148	1108	0.51
21	A"	812	784	4.11
22	A"	722	697	49.95
23	A"	375	362	8.71
24	A"	224	216	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-1.873	0.000
C2	0.000	-0.848	0.000
C3	0.754	0.411	0.000
C4	-0.182	1.650	0.000
H5	-1.196	-2.775	0.000
H6	1.405	0.444	0.884
H7	1.405	0.444	-0.884
H8	0.411	2.570	0.000
H9	-0.821	1.641	-0.888
H10	-0.821	1.641	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2064	2.6733	3.5519	1.0614	3.2116	3.2116	4.5651	3.6296	3.6296
C2	1.2064		1.4669	2.5041	2.2678	2.1032	2.1032	3.4428	2.7672	2.7672
C3	2.6733	1.4669		1.5529	3.7346	1.0981	1.0981	2.1870	2.1868	2.1868
C4	3.5519	2.5041	1.5529		4.5391	2.1804	2.1804	1.0951	1.0938	1.0938
H5	1.0614	2.2678	3.7346	4.5391		4.2313	4.2313	5.5814	4.5201	4.5201
H6	3.2116	2.1032	1.0981	2.1804	4.2313		1.7670	2.5084	3.0865	2.5274
H7	3.2116	2.1032	1.0981	2.1804	4.2313	1.7670		2.5084	2.5274	3.0865
H8	4.5651	3.4428	2.1870	1.0951	5.5814	2.5084	2.5084		1.7799	1.7799
H9	3.6296	2.7672	2.1868	1.0938	4.5201	3.0865	2.5274	1.7799		1.7762
H10	3.6296	2.7672	2.1868	1.0938	4.5201	2.5274	3.0865	1.7799	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.125	C2	C1	H5	179.961
C2	C3	C4	112.006	C2	C3	H6	109.314
C2	C3	H7	109.314	C3	C4	H8	110.157
C3	C4	H9	110.223	C3	C4	H10	110.223
C4	C3	H6	109.471	C4	C3	H7	109.471
H6	C3	H7	107.141	H8	C4	H9	108.809
H8	C4	H10	108.809	H9	C4	H10	108.578

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

using model chemistry: B3LYPultrafine/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	0.674	0.000	0.719
CHELPG
AIM
ESP

	x	y	z
x	4.706	1.644	0.000
y	1.644	7.200	0.000
z	0.000	0.000	3.638

<r²>	94.012
(<r²>)^1/2	9.696

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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