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	hartrees
Energy at 0K	-155.572841
Energy at 298.15K	-155.577734
HF Energy	-154.936479
Nuclear repulsion energy	102.186276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3475	3370
2	A'	3132	3037
3	A'	3049	2957
4	A'	3049	2956
5	A'	2119	2055
6	A'	1516	1470
7	A'	1495	1450
8	A'	1425	1382
9	A'	1362	1321
10	A'	1100	1067
11	A'	1035	1004
12	A'	849	823
13	A'	621	602
14	A'	495	480
15	A'	182	177
16	A"	3139	3044
17	A"	3088	2995
18	A"	1509	1463
19	A"	1299	1260
20	A"	1117	1084
21	A"	791	767
22	A"	616	597
23	A"	338	328
24	A"	215	208

Atom	x (Å)	y (Å)	z (Å)
C1	-0.655	-1.879	0.000
C2	0.000	-0.848	0.000
C3	0.755	0.417	0.000
C4	-0.168	1.650	0.000
H5	-1.216	-2.786	0.000
H6	1.409	0.440	0.882
H7	1.409	0.440	-0.882
H8	0.425	2.572	0.000
H9	-0.810	1.647	-0.888
H10	-0.810	1.647	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2211	2.6941	3.5618	1.0669	3.2272	3.2272	4.5801	3.6387	3.6387
C2	1.2211		1.4734	2.5034	2.2879	2.1032	2.1032	3.4466	2.7692	2.7692
C3	2.6941	1.4734		1.5400	3.7610	1.0986	1.0986	2.1802	2.1796	2.1796
C4	3.5618	2.5034	1.5400		4.5578	2.1748	2.1748	1.0969	1.0959	1.0959
H5	1.0669	2.2879	3.7610	4.5578		4.2517	4.2517	5.6040	4.5388	4.5388
H6	3.2272	2.1032	1.0986	2.1748	4.2517		1.7649	2.5085	3.0849	2.5263
H7	3.2272	2.1032	1.0986	2.1748	4.2517	1.7649		2.5085	2.5263	3.0849
H8	4.5801	3.4466	2.1802	1.0969	5.6040	2.5085	2.5085		1.7811	1.7811
H9	3.6387	2.7692	2.1796	1.0959	4.5388	3.0849	2.5263	1.7811		1.7757
H10	3.6387	2.7692	2.1796	1.0959	4.5388	2.5263	3.0849	1.7811	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.405	C2	C1	H5	179.316
C2	C3	C4	112.336	C2	C3	H6	108.844
C2	C3	H7	108.844	C3	C4	H8	110.412
C3	C4	H9	110.431	C3	C4	H10	110.431
C4	C3	H6	109.889	C4	C3	H7	109.889
H6	C3	H7	106.879	H8	C4	H9	108.636
H8	C4	H10	108.636	H9	C4	H10	108.231

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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