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	hartrees
Energy at 0K	-155.484211
Energy at 298.15K	-155.489102
HF Energy	-154.912045
Nuclear repulsion energy	102.659234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3319	53.13
2	A'	3225	3029	25.70
3	A'	3128	2938	26.64
4	A'	3126	2936	17.49
5	A'	2156	2025	1.76
6	A'	1552	1458	3.95
7	A'	1527	1434	2.79
8	A'	1458	1369	2.23
9	A'	1386	1302	8.79
10	A'	1122	1054	2.88
11	A'	1058	993	0.60
12	A'	868	815	0.14
13	A'	589	554	66.48
14	A'	501	470	0.58
15	A'	189	178	1.05
16	A"	3235	3038	22.30
17	A"	3176	2983	5.36
18	A"	1543	1449	6.98
19	A"	1316	1236	0.00
20	A"	1135	1066	0.73
21	A"	805	756	0.19
22	A"	578	543	66.17
23	A"	345	324	2.24
24	A"	220	207	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.881	0.000
C2	0.000	-0.839	0.000
C3	0.746	0.420	0.000
C4	-0.173	1.643	0.000
H5	-1.193	-2.788	0.000
H6	1.397	0.445	0.875
H7	1.397	0.445	-0.875
H8	0.416	2.559	0.000
H9	-0.810	1.642	-0.881
H10	-0.810	1.642	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2221	2.6858	3.5546	1.0628	3.2130	3.2130	4.5635	3.6358	3.6358
C2	1.2221		1.4637	2.4883	2.2849	2.0899	2.0899	3.4238	2.7555	2.7555
C3	2.6858	1.4637		1.5299	3.7485	1.0909	1.0909	2.1646	2.1667	2.1667
C4	3.5546	2.4883	1.5299		4.5471	2.1598	2.1598	1.0888	1.0877	1.0877
H5	1.0628	2.2849	3.7485	4.5471		4.2341	4.2341	5.5840	4.5337	4.5337
H6	3.2130	2.0899	1.0909	2.1598	4.2341		1.7505	2.4894	3.0645	2.5111
H7	3.2130	2.0899	1.0909	2.1598	4.2341	1.7505		2.4894	2.5111	3.0645
H8	4.5635	3.4238	2.1646	1.0888	5.5840	2.4894	2.4894		1.7664	1.7664
H9	3.6358	2.7555	2.1667	1.0877	4.5337	3.0645	2.5111	1.7664		1.7626
H10	3.6358	2.7555	2.1667	1.0877	4.5337	2.5111	3.0645	1.7664	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.097	C2	C1	H5	179.810
C2	C3	C4	112.429	C2	C3	H6	108.910
C2	C3	H7	108.910	C3	C4	H8	110.366
C3	C4	H9	110.593	C3	C4	H10	110.593
C4	C3	H6	109.860	C4	C3	H7	109.860
H6	C3	H7	106.699	H8	C4	H9	108.494
H8	C4	H10	108.494	H9	C4	H10	108.229

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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