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	hartrees
Energy at 0K	-155.416688
Energy at 298.15K	-155.421798
HF Energy	-154.929267
Nuclear repulsion energy	103.057181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3306	50.65
2	A'	3213	2985	34.02
3	A'	3143	2920	16.83
4	A'	3135	2913	28.77
5	A'	2301	2138	1.37
6	A'	1576	1464	5.61
7	A'	1557	1447	2.91
8	A'	1489	1383	3.43
9	A'	1421	1321	7.90
10	A'	1144	1063	4.11
11	A'	1072	996	0.83
12	A'	879	817	0.24
13	A'	674	626	49.02
14	A'	540	502	6.41
15	A'	207	192	1.27
16	A"	3222	2994	33.30
17	A"	3179	2953	5.72
18	A"	1568	1457	8.01
19	A"	1350	1254	0.00
20	A"	1160	1078	1.01
21	A"	816	758	0.45
22	A"	667	619	50.51
23	A"	374	348	5.96
24	A"	231	214	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.621	-1.871	0.000
C2	0.000	-0.847	0.000
C3	0.741	0.420	0.000
C4	-0.183	1.640	0.000
H5	-1.166	-2.780	0.000
H6	1.392	0.443	0.874
H7	1.392	0.443	-0.874
H8	0.401	2.559	0.000
H9	-0.821	1.640	-0.880
H10	-0.821	1.640	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1976	2.6646	3.5380	1.0604	3.1886	3.1886	4.5462	3.6254	3.6254
C2	1.1976		1.4671	2.4933	2.2580	2.0889	2.0889	3.4292	2.7631	2.7631
C3	2.6646	1.4671		1.5302	3.7251	1.0902	1.0902	2.1660	2.1692	2.1692
C4	3.5380	2.4933	1.5302		4.5283	2.1623	2.1623	1.0889	1.0878	1.0878
H5	1.0604	2.2580	3.7251	4.5283		4.2065	4.2065	5.5646	4.5205	4.5205
H6	3.1886	2.0889	1.0902	2.1623	4.2065		1.7483	2.4946	3.0677	2.5163
H7	3.1886	2.0889	1.0902	2.1623	4.2065	1.7483		2.4946	2.5163	3.0677
H8	4.5462	3.4292	2.1660	1.0889	5.5646	2.4946	2.4946		1.7648	1.7648
H9	3.6254	2.7631	2.1692	1.0878	4.5205	3.0677	2.5163	1.7648		1.7610
H10	3.6254	2.7631	2.1692	1.0878	4.5205	2.5163	3.0677	1.7648	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.107	C2	C1	H5	179.737
C2	C3	C4	112.560	C2	C3	H6	108.649
C2	C3	H7	108.649	C3	C4	H8	110.452
C3	C4	H9	110.767	C3	C4	H10	110.767
C4	C3	H6	110.086	C4	C3	H7	110.086
H6	C3	H7	106.616	H8	C4	H9	108.344
H8	C4	H10	108.344	H9	C4	H10	108.076

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

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

States and conformations

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