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	hartrees
Energy at 0K	-155.209485
Energy at 298.15K	-155.214093
HF Energy	-154.837283
Nuclear repulsion energy	101.461798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3309	37.04
2	A'	3153	2996	33.86
3	A'	3068	2915	24.64
4	A'	3053	2901	23.51
5	A'	2115	2010	0.00
6	A'	1578	1500	4.15
7	A'	1561	1483	2.38
8	A'	1485	1411	1.68
9	A'	1408	1337	6.93
10	A'	1132	1075	5.01
11	A'	1042	990	1.05
12	A'	845	803	0.49
13	A'	569	541	59.87
14	A'	463	440	3.02
15	A'	147	139	0.19
16	A"	3162	3005	32.06
17	A"	3090	2936	14.03
18	A"	1569	1490	5.50
19	A"	1334	1268	0.05
20	A"	1158	1100	0.65
21	A"	821	780	0.80
22	A"	540	513	65.05
23	A"	304	289	0.00
24	A"	153	145	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.690	-1.884	0.000
C2	0.000	-0.861	0.000
C3	0.764	0.411	0.000
C4	-0.151	1.664	0.000
H5	-1.258	-2.790	0.000
H6	1.424	0.442	0.882
H7	1.424	0.442	-0.882
H8	0.457	2.579	0.000
H9	-0.794	1.673	-0.890
H10	-0.794	1.673	0.890

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2343	2.7171	3.5894	1.0693	3.2640	3.2640	4.6086	3.6683	3.6683
C2	1.2343		1.4837	2.5297	2.3033	2.1214	2.1214	3.4702	2.8001	2.8001
C3	2.7171	1.4837		1.5520	3.7864	1.1014	1.1014	2.1898	2.1935	2.1935
C4	3.5894	2.5297	1.5520		4.5900	2.1798	2.1798	1.0986	1.0976	1.0976
H5	1.0693	2.3033	3.7864	4.5900		4.2911	4.2911	5.6366	4.5743	4.5743
H6	3.2640	2.1214	1.1014	2.1798	4.2911		1.7635	2.5059	3.0936	2.5363
H7	3.2640	2.1214	1.1014	2.1798	4.2911	1.7635		2.5059	2.5363	3.0936
H8	4.6086	3.4702	2.1898	1.0986	5.6366	2.5059	2.5059		1.7828	1.7828
H9	3.6683	2.8001	2.1935	1.0976	4.5743	3.0936	2.5363	1.7828		1.7791
H10	3.6683	2.8001	2.1935	1.0976	4.5743	2.5363	3.0936	1.7828	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.033	C2	C1	H5	178.155
C2	C3	C4	112.859	C2	C3	H6	109.405
C2	C3	H7	109.405	C3	C4	H8	110.236
C3	C4	H9	110.590	C3	C4	H10	110.590
C4	C3	H6	109.300	C4	C3	H7	109.300
H6	C3	H7	106.364	H8	C4	H9	108.539
H8	C4	H10	108.539	H9	C4	H10	108.280

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

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

States and conformations

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