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	hartrees
Energy at 0K	-155.790836
Energy at 298.15K	-155.795814
HF Energy	-155.609490
Nuclear repulsion energy	102.197864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3349	61.41
2	A'	3152	3019	26.40
3	A'	3068	2938	25.35
4	A'	3061	2932	20.49
5	A'	2191	2098	1.77
6	A'	1495	1432	2.68
7	A'	1467	1405	2.44
8	A'	1408	1348	0.48
9	A'	1351	1294	13.09
10	A'	1094	1048	2.58
11	A'	1041	997	0.28
12	A'	857	821	0.03
13	A'	641	614	39.01
14	A'	510	488	3.95
15	A'	198	189	0.92
16	A"	3160	3026	23.74
17	A"	3100	2969	7.69
18	A"	1484	1422	5.47
19	A"	1290	1235	0.01
20	A"	1107	1061	0.76
21	A"	791	757	1.00
22	A"	634	607	39.29
23	A"	354	339	4.19
24	A"	227	218	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.634	-1.888	0.000
C2	0.000	-0.846	0.000
C3	0.744	0.421	0.000
C4	-0.176	1.651	0.000
H5	-1.187	-2.806	0.000
H6	1.404	0.446	0.883
H7	1.404	0.446	-0.883
H8	0.421	2.575	0.000
H9	-0.823	1.655	-0.890
H10	-0.823	1.655	0.890

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2197	2.6879	3.5682	1.0719	3.2213	3.2213	4.5860	3.6577	3.6577
C2	1.2197		1.4683	2.5027	2.2916	2.1019	2.1019	3.4467	2.7787	2.7787
C3	2.6879	1.4683		1.5361	3.7598	1.1026	1.1026	2.1789	2.1838	2.1838
C4	3.5682	2.5027	1.5361		4.5699	2.1744	2.1744	1.1004	1.0999	1.0999
H5	1.0719	2.2916	3.7598	4.5699		4.2504	4.2504	5.6162	4.5631	4.5631
H6	3.2213	2.1019	1.1026	2.1744	4.2504		1.7651	2.5061	3.0922	2.5338
H7	3.2213	2.1019	1.1026	2.1744	4.2504	1.7651		2.5061	2.5338	3.0922
H8	4.5860	3.4467	2.1789	1.1004	5.6162	2.5061	2.5061		1.7848	1.7848
H9	3.6577	2.7787	2.1838	1.0999	4.5631	3.0922	2.5338	1.7848		1.7797
H10	3.6577	2.7787	2.1838	1.0999	4.5631	2.5338	3.0922	1.7848	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.130	C2	C1	H5	179.790
C2	C3	C4	112.795	C2	C3	H6	108.855
C2	C3	H7	108.855	C3	C4	H8	110.370
C3	C4	H9	110.786	C3	C4	H10	110.786
C4	C3	H6	109.890	C4	C3	H7	109.890
H6	C3	H7	106.340	H8	C4	H9	108.410
H8	C4	H10	108.410	H9	C4	H10	107.992

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.375
2	C	0.237
3	C	-0.031
4	C	-0.037
5	H	-0.006
6	H	0.053
7	H	0.053
8	H	0.025
9	H	0.040
10	H	0.040

	x	y	z	Total
	0.288	0.650	0.000	0.711
CHELPG
AIM
ESP

	x	y	z
x	5.454	1.534	0.000
y	1.534	8.063	0.000
z	0.000	0.000	4.357

<r²>	94.746
(<r²>)^1/2	9.734

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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