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	hartrees
Energy at 0K	-155.984409
Energy at 298.15K	-155.989396
HF Energy	-155.984409
Nuclear repulsion energy	102.462333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3359	65.89
2	A'	3121	3010	30.95
3	A'	3048	2939	32.11
4	A'	3033	2924	19.95
5	A'	2220	2140	8.31
6	A'	1510	1456	4.62
7	A'	1482	1429	3.30
8	A'	1418	1367	1.71
9	A'	1351	1303	10.54
10	A'	1091	1052	3.14
11	A'	1023	986	0.36
12	A'	848	817	0.04
13	A'	635	612	62.39
14	A'	522	503	7.26
15	A'	206	198	1.51
16	A"	3129	3017	26.86
17	A"	3063	2953	6.69
18	A"	1502	1448	7.79
19	A"	1287	1241	0.02
20	A"	1109	1070	0.69
21	A"	791	762	0.81
22	A"	626	603	66.19
23	A"	368	355	7.12
24	A"	227	218	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.335	-1.471	0.000
C2	0.738	-0.418	0.000
C3	0.000	0.847	0.000
C4	-1.529	0.657	0.000
H5	1.865	-2.396	0.000
H6	0.300	1.434	0.878
H7	0.300	1.434	-0.878
H8	-2.030	1.631	0.000
H9	-1.853	0.102	-0.885
H10	-1.853	0.102	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	2.6749	3.5681	1.0659	3.2062	3.2062	4.5764	3.6635	3.6635
C2	1.2108		1.4642	2.5089	2.2766	2.0953	2.0953	3.4435	2.7869	2.7869
C3	2.6749	1.4642		1.5404	3.7408	1.0976	1.0976	2.1758	2.1841	2.1841
C4	3.5681	2.5089	1.5404		4.5647	2.1717	2.1717	1.0948	1.0939	1.0939
H5	1.0659	2.2766	3.7408	4.5647		4.2293	4.2293	5.6018	4.5654	4.5654
H6	3.2062	2.0953	1.0976	2.1717	4.2293		1.7555	2.4972	3.0844	2.5309
H7	3.2062	2.0953	1.0976	2.1717	4.2293	1.7555		2.4972	2.5309	3.0844
H8	4.5764	3.4435	2.1758	1.0948	5.6018	2.4972	2.4972		1.7751	1.7751
H9	3.6635	2.7869	2.1841	1.0939	4.5654	3.0844	2.5309	1.7751		1.7706
H10	3.6635	2.7869	2.1841	1.0939	4.5654	2.5309	3.0844	1.7751	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.261	C2	C1	H5	179.771
C2	C3	C4	113.210	C2	C3	H6	108.907
C2	C3	H7	108.907	C3	C4	H8	110.170
C3	C4	H9	110.874	C3	C4	H10	110.874
C4	C3	H6	109.685	C4	C3	H7	109.685
H6	C3	H7	106.202	H8	C4	H9	108.392
H8	C4	H10	108.392	H9	C4	H10	108.051

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.429
2	C	0.390
3	C	-0.456
4	C	-0.506
5	H	0.195
6	H	0.170
7	H	0.170
8	H	0.148
9	H	0.159
10	H	0.159

	x	y	z	Total
	-0.500	0.674	0.000	0.839
CHELPG
AIM
ESP

	x	y	z
x	6.897	-1.891	0.000
y	-1.891	8.114	0.000
z	0.000	0.000	5.079

<r²>	94.797
(<r²>)^1/2	9.736

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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