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	hartrees
Energy at 0K	-154.875220
Energy at 298.15K	-154.880308
HF Energy	-154.751199
Nuclear repulsion energy	102.305872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	49.51
2	A'	3155	3155	25.11
3	A'	3086	3086	20.68
4	A'	3076	3076	13.27
5	A'	2204	2204	0.35
6	A'	1590	1590	4.33
7	A'	1561	1561	3.76
8	A'	1482	1482	3.05
9	A'	1395	1395	5.88
10	A'	1134	1134	6.95
11	A'	1004	1004	0.78
12	A'	838	838	0.21
13	A'	697	697	48.63
14	A'	532	532	7.77
15	A'	203	203	1.65
16	A"	3166	3166	23.07
17	A"	3108	3108	6.01
18	A"	1584	1584	6.40
19	A"	1354	1354	0.30
20	A"	1165	1165	0.57
21	A"	821	821	2.87
22	A"	694	694	50.92
23	A"	366	366	7.09
24	A"	225	225	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.880	0.000
C2	0.000	-0.848	0.000
C3	0.756	0.415	0.000
C4	-0.183	1.651	0.000
H5	-1.195	-2.781	0.000
H6	1.405	0.449	0.883
H7	1.405	0.449	-0.883
H8	0.406	2.572	0.000
H9	-0.820	1.640	-0.887
H10	-0.820	1.640	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2122	2.6843	3.5596	1.0606	3.2199	3.2199	4.5723	3.6343	3.6343
C2	1.2122		1.4721	2.5057	2.2728	2.1057	2.1057	3.4442	2.7657	2.7657
C3	2.6843	1.4721		1.5526	3.7448	1.0959	1.0959	2.1856	2.1846	2.1846
C4	3.5596	2.5057	1.5526		4.5463	2.1788	2.1788	1.0935	1.0920	1.0920
H5	1.0606	2.2728	3.7448	4.5463		4.2392	4.2392	5.5878	4.5249	4.5249
H6	3.2199	2.1057	1.0959	2.1788	4.2392		1.7653	2.5074	3.0825	2.5239
H7	3.2199	2.1057	1.0959	2.1788	4.2392	1.7653		2.5074	2.5239	3.0825
H8	4.5723	3.4442	2.1856	1.0935	5.5878	2.5074	2.5074		1.7773	1.7773
H9	3.6343	2.7657	2.1846	1.0920	4.5249	3.0825	2.5239	1.7773		1.7740
H10	3.6343	2.7657	2.1846	1.0920	4.5249	2.5239	3.0825	1.7773	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.241	C2	C1	H5	179.909
C2	C3	C4	111.843	C2	C3	H6	109.296
C2	C3	H7	109.296	C3	C4	H8	110.165
C3	C4	H9	110.175	C3	C4	H10	110.175
C4	C3	H6	109.495	C4	C3	H7	109.495
H6	C3	H7	107.307	H8	C4	H9	108.827
H8	C4	H10	108.827	H9	C4	H10	108.633

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

using model chemistry: B2PLYP/3-21G

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	-0.373
2	C	0.101
3	C	-0.500
4	C	-0.532
5	H	0.255
6	H	0.228
7	H	0.228
8	H	0.189
9	H	0.202
10	H	0.202

	x	y	z	Total
	0.229	0.635	0.000	0.675
CHELPG
AIM
ESP

	x	y	z
x	4.623	1.574	0.000
y	1.574	6.993	0.000
z	0.000	0.000	3.612

<r²>	94.410
(<r²>)^1/2	9.716

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

using model chemistry: B2PLYP/3-21G

States and conformations

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