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	hartrees
Energy at 0K	-153.280158
Energy at 298.15K	-153.285039
HF Energy	-153.020082
Nuclear repulsion energy	100.951692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3322	89.99
2	A'	3559	3164	2.16
3	A'	3398	3020	2.51
4	A'	3380	3004	2.00
5	A'	2285	2031	9.25
6	A'	1735	1542	0.63
7	A'	1698	1509	1.15
8	A'	1616	1436	0.40
9	A'	1517	1348	17.88
10	A'	1213	1078	2.30
11	A'	1130	1004	1.60
12	A'	910	808	0.75
13	A'	747	664	12.83
14	A'	533	474	1.43
15	A'	209	185	0.38
16	A"	3564	3168	1.87
17	A"	3503	3114	0.62
18	A"	1728	1536	1.31
19	A"	1430	1271	0.03
20	A"	1239	1101	0.11
21	A"	873	776	2.28
22	A"	748	665	13.03
23	A"	359	319	1.55
24	A"	215	191	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.916	0.000
C2	0.000	-0.868	0.000
C3	0.758	0.434	0.000
C4	-0.195	1.675	0.000
H5	-1.175	-2.846	0.000
H6	1.415	0.474	0.892
H7	1.415	0.474	-0.892
H8	0.397	2.606	0.000
H9	-0.840	1.670	-0.895
H10	-0.840	1.670	0.895

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2206	2.7271	3.6169	1.0796	3.2663	3.2663	4.6364	3.7026	3.7026
C2	1.2206		1.5066	2.5504	2.3002	2.1441	2.1441	3.4966	2.8192	2.8192
C3	2.7271	1.5066		1.5645	3.8068	1.1085	1.1085	2.2015	2.2094	2.2094
C4	3.6169	2.5504	1.5645		4.6255	2.1981	2.1981	1.1036	1.1030	1.1030
H5	1.0796	2.3002	3.8068	4.6255		4.3032	4.3032	5.6738	4.6157	4.6157
H6	3.2663	2.1441	1.1085	2.1981	4.3032		1.7838	2.5256	3.1160	2.5529
H7	3.2663	2.1441	1.1085	2.1981	4.3032	1.7838		2.5256	2.5529	3.1160
H8	4.6364	3.4966	2.2015	1.1036	5.6738	2.5256	2.5256		1.7910	1.7910
H9	3.7026	2.8192	2.2094	1.1030	4.6157	3.1160	2.5529	1.7910		1.7896
H10	3.7026	2.8192	2.2094	1.1030	4.6157	2.5529	3.1160	1.7910	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.397	C2	C1	H5	179.785
C2	C3	C4	112.273	C2	C3	H6	109.199
C2	C3	H7	109.199	C3	C4	H8	110.003
C3	C4	H9	110.650	C3	C4	H10	110.650
C4	C3	H6	109.449	C4	C3	H7	109.449
H6	C3	H7	107.138	H8	C4	H9	108.518
H8	C4	H10	108.518	H9	C4	H10	108.437

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

using model chemistry: MP2=FULL/STO-3G

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

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