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	hartrees
Energy at 0K	-155.975748
Energy at 298.15K	-155.980714
HF Energy	-155.975748
Nuclear repulsion energy	102.555513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3354	57.89
2	A'	3130	3007	29.85
3	A'	3055	2935	27.44
4	A'	3031	2913	21.01
5	A'	2239	2152	2.40
6	A'	1520	1461	2.52
7	A'	1489	1431	2.16
8	A'	1424	1368	0.50
9	A'	1358	1304	12.68
10	A'	1094	1051	3.24
11	A'	1025	985	0.16
12	A'	852	818	0.01
13	A'	624	600	46.79
14	A'	521	501	2.84
15	A'	204	196	0.56
16	A"	3136	3013	27.56
17	A"	3062	2942	10.91
18	A"	1510	1451	4.81
19	A"	1292	1242	0.10
20	A"	1112	1069	0.35
21	A"	792	761	1.43
22	A"	612	588	48.47
23	A"	367	352	2.85
24	A"	226	217	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.334	-1.467	0.000
C2	0.739	-0.416	0.000
C3	0.000	0.847	0.000
C4	-1.528	0.653	0.000
H5	1.863	-2.392	0.000
H6	0.297	1.437	0.877
H7	0.297	1.437	-0.877
H8	-2.034	1.624	0.000
H9	-1.849	0.097	-0.884
H10	-1.849	0.097	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2080	2.6714	3.5621	1.0651	3.2065	3.2065	4.5714	3.6559	3.6559
C2	1.2080		1.4635	2.5064	2.2731	2.0975	2.0975	3.4423	2.7832	2.7832
C3	2.6714	1.4635		1.5397	3.7365	1.0978	1.0978	2.1770	2.1829	2.1829
C4	3.5621	2.5064	1.5397		4.5574	2.1705	2.1705	1.0942	1.0934	1.0934
H5	1.0651	2.2731	3.7365	4.5574		4.2291	4.2291	5.5954	4.5560	4.5560
H6	3.2065	2.0975	1.0978	2.1705	4.2291		1.7532	2.4969	3.0828	2.5304
H7	3.2065	2.0975	1.0978	2.1705	4.2291	1.7532		2.4969	2.5304	3.0828
H8	4.5714	3.4423	2.1770	1.0942	5.5954	2.4969	2.4969		1.7739	1.7739
H9	3.6559	2.7832	2.1829	1.0934	4.5560	3.0828	2.5304	1.7739		1.7688
H10	3.6559	2.7832	2.1829	1.0934	4.5560	2.5304	3.0828	1.7739	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.189	C2	C1	H5	179.795
C2	C3	C4	113.121	C2	C3	H6	109.123
C2	C3	H7	109.123	C3	C4	H8	110.340
C3	C4	H9	110.853	C3	C4	H10	110.853
C4	C3	H6	109.619	C4	C3	H7	109.619
H6	C3	H7	105.985	H8	C4	H9	108.369
H8	C4	H10	108.369	H9	C4	H10	107.963

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.424
2	C	0.278
3	C	-0.300
4	C	-0.312
5	H	0.148
6	H	0.131
7	H	0.131
8	H	0.106
9	H	0.120
10	H	0.120

	x	y	z	Total
	-0.430	0.555	0.000	0.702
CHELPG
AIM
ESP

	x	y	z
x	5.791	-1.967	0.000
y	-1.967	7.174	0.000
z	0.000	0.000	4.105

<r²>	94.030
(<r²>)^1/2	9.697

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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