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	hartrees
Energy at 0K	-155.952394
Energy at 298.15K	-155.957388
HF Energy	-155.952394
Nuclear repulsion energy	102.979916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3332	60.17
2	A	3147	3010	28.81
3	A	3143	3006	30.04
4	A	3096	2961	5.70
5	A	3062	2928	27.54
6	A	3060	2927	18.82
7	A	2250	2152	4.82
8	A	1503	1437	4.60
9	A	1496	1431	8.01
10	A	1474	1410	4.07
11	A	1411	1349	2.75
12	A	1352	1293	8.10
13	A	1289	1232	0.02
14	A	1106	1058	0.86
15	A	1095	1048	3.73
16	A	1037	992	0.38
17	A	856	819	0.01
18	A	778	744	1.69
19	A	690	660	42.45
20	A	681	651	45.42
21	A	527	504	10.31
22	A	359	343	9.37
23	A	198	189	1.68
24	A	194	186	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	-1.840	0.000
C2	0.000	-0.853	0.000
C3	0.759	0.398	0.000
C4	-0.145	1.636	0.000
H5	-1.302	-2.704	0.000
H6	1.413	0.412	0.878
H7	1.413	0.412	-0.878
H8	0.460	2.546	0.000
H9	-0.787	1.645	-0.883
H10	-0.787	1.645	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1997	2.6614	3.5170	1.0634	3.1990	3.1990	4.5318	3.5962	3.5962
C2	1.1997		1.4629	2.4930	2.2630	2.0902	2.0902	3.4296	2.7636	2.7636
C3	2.6614	1.4629		1.5331	3.7238	1.0951	1.0951	2.1688	2.1738	2.1738
C4	3.5170	2.4930	1.5331		4.4911	2.1671	2.1671	1.0925	1.0918	1.0918
H5	1.0634	2.2630	3.7238	4.4911		4.2255	4.2255	5.5371	4.4668	4.4668
H6	3.1990	2.0902	1.0951	2.1671	4.2255		1.7561	2.4963	3.0760	2.5221
H7	3.1990	2.0902	1.0951	2.1671	4.2255	1.7561		2.4963	2.5221	3.0760
H8	4.5318	3.4296	2.1688	1.0925	5.5371	2.4963	2.4963		1.7738	1.7738
H9	3.5962	2.7636	2.1738	1.0918	4.4668	3.0760	2.5221	1.7738		1.7659
H10	3.5962	2.7636	2.1738	1.0918	4.4668	2.5221	3.0760	1.7738	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.605	C2	C1	H5	178.961
C2	C3	C4	112.613	C2	C3	H6	108.750
C2	C3	H7	108.750	C3	C4	H8	110.258
C3	C4	H9	110.696	C3	C4	H10	110.696
C4	C3	H6	109.966	C4	C3	H7	109.966
H6	C3	H7	106.604	H8	C4	H9	108.592
H8	C4	H10	108.592	H9	C4	H10	107.931

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.187
2	C	-0.018
3	C	-0.273
4	C	-0.318
5	H	0.115
6	H	0.151
7	H	0.151
8	H	0.120
9	H	0.129
10	H	0.129

	x	y	z	Total
	0.760	-0.169	-0.001	0.779
CHELPG
AIM
ESP

	x	y	z
x	8.599	-0.913	0.000
y	-0.913	5.180	-0.000
z	0.000	-0.000	4.526

<r²>	93.392
(<r²>)^1/2	9.664

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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