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	hartrees
Energy at 0K	-155.407439
Energy at 298.15K	-155.412167
HF Energy	-154.896263
Nuclear repulsion energy	102.501780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3322	50.37
2	A'	3205	3023	23.08
3	A'	3115	2938	20.68
4	A'	3104	2927	15.91
5	A'	2168	2044	0.03
6	A'	1569	1479	3.64
7	A'	1545	1457	2.37
8	A'	1469	1386	1.88
9	A'	1395	1315	9.52
10	A'	1127	1063	3.77
11	A'	1063	1002	0.64
12	A'	871	822	0.05
13	A'	556	524	44.54
14	A'	464	437	8.43
15	A'	175	165	0.10
16	A"	3215	3032	20.58
17	A"	3149	2970	8.08
18	A"	1560	1471	5.84
19	A"	1327	1252	0.07
20	A"	1143	1078	0.51
21	A"	811	765	1.06
22	A"	523	493	53.75
23	A"	324	306	0.01
24	A"	209	197	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.639	-1.881	0.000
C2	0.000	-0.841	0.000
C3	0.747	0.419	0.000
C4	-0.174	1.644	0.000
H5	-1.194	-2.792	0.000
H6	1.403	0.448	0.878
H7	1.403	0.448	-0.878
H8	0.415	2.565	0.000
H9	-0.815	1.643	-0.885
H10	-0.815	1.643	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2207	2.6861	3.5555	1.0663	3.2200	3.2200	4.5697	3.6374	3.6374
C2	1.2207		1.4656	2.4911	2.2869	2.0981	2.0981	3.4317	2.7597	2.7597
C3	2.6861	1.4656		1.5324	3.7524	1.0960	1.0960	2.1714	2.1725	2.1725
C4	3.5555	2.4911	1.5324		4.5511	2.1649	2.1649	1.0937	1.0924	1.0924
H5	1.0663	2.2869	3.7524	4.5511		4.2443	4.2443	5.5933	4.5374	4.5374
H6	3.2200	2.0981	1.0960	2.1649	4.2443		1.7553	2.4956	3.0744	2.5192
H7	3.2200	2.0981	1.0960	2.1649	4.2443	1.7553		2.4956	2.5192	3.0744
H8	4.5697	3.4317	2.1714	1.0937	5.5933	2.4956	2.4956		1.7739	1.7739
H9	3.6374	2.7597	2.1725	1.0924	4.5374	3.0744	2.5192	1.7739		1.7692
H10	3.6374	2.7597	2.1725	1.0924	4.5374	2.5192	3.0744	1.7739	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.086	C2	C1	H5	179.807
C2	C3	C4	112.374	C2	C3	H6	109.139
C2	C3	H7	109.139	C3	C4	H8	110.446
C3	C4	H9	110.606	C3	C4	H10	110.606
C4	C3	H6	109.798	C4	C3	H7	109.798
H6	C3	H7	106.412	H8	C4	H9	108.477
H8	C4	H10	108.477	H9	C4	H10	108.153

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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