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	hartrees
Energy at 0K	-155.584304
Energy at 298.15K	-155.589307
HF Energy	-154.937270
Nuclear repulsion energy	102.653403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3334	55.05
2	A'	3182	3018	25.04
3	A'	3091	2932	19.24
4	A'	3089	2930	21.04
5	A'	2145	2035	0.51
6	A'	1525	1446	3.53
7	A'	1501	1424	2.75
8	A'	1429	1356	2.19
9	A'	1367	1297	8.36
10	A'	1110	1053	2.83
11	A'	1052	998	0.53
12	A'	865	821	0.06
13	A'	654	620	42.63
14	A'	511	484	4.35
15	A'	191	181	1.15
16	A"	3188	3025	23.16
17	A"	3136	2975	5.59
18	A"	1517	1439	6.67
19	A"	1307	1240	0.00
20	A"	1124	1067	0.82
21	A"	799	758	0.43
22	A"	651	618	42.82
23	A"	354	336	4.50
24	A"	226	215	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.652	-1.869	0.000
C2	0.000	-0.841	0.000
C3	0.753	0.414	0.000
C4	-0.167	1.640	0.000
H5	-1.218	-2.770	0.000
H6	1.405	0.438	0.879
H7	1.405	0.438	-0.879
H8	0.422	2.561	0.000
H9	-0.808	1.636	-0.884
H10	-0.808	1.636	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2176	2.6807	3.5431	1.0637	3.2139	3.2139	4.5591	3.6185	3.6185
C2	1.2176		1.4633	2.4872	2.2813	2.0936	2.0936	3.4287	2.7516	2.7516
C3	2.6807	1.4633		1.5330	3.7444	1.0951	1.0951	2.1731	2.1704	2.1704
C4	3.5431	2.4872	1.5330		4.5341	2.1658	2.1658	1.0931	1.0922	1.0922
H5	1.0637	2.2813	3.7444	4.5341		4.2361	4.2361	5.5781	4.5128	4.5128
H6	3.2139	2.0936	1.0951	2.1658	4.2361		1.7581	2.5001	3.0729	2.5166
H7	3.2139	2.0936	1.0951	2.1658	4.2361	1.7581		2.5001	2.5166	3.0729
H8	4.5591	3.4287	2.1731	1.0931	5.5781	2.5001	2.5001		1.7749	1.7749
H9	3.6185	2.7516	2.1704	1.0922	4.5128	3.0729	2.5166	1.7749		1.7687
H10	3.6185	2.7516	2.1704	1.0922	4.5128	2.5166	3.0729	1.7749	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.552	C2	C1	H5	179.716
C2	C3	C4	112.194	C2	C3	H6	108.985
C2	C3	H7	108.985	C3	C4	H8	110.566
C3	C4	H9	110.411	C3	C4	H10	110.411
C4	C3	H6	109.871	C4	C3	H7	109.871
H6	C3	H7	106.780	H8	C4	H9	108.623
H8	C4	H10	108.623	H9	C4	H10	108.138

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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

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