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	hartrees
Energy at 0K	-155.741114
Energy at 298.15K	-155.745883
HF Energy	-155.741114
Nuclear repulsion energy	102.100091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3369	51.40
2	A'	3076	3025	25.89
3	A'	2997	2948	26.94
4	A'	2965	2916	20.63
5	A'	2177	2141	3.75
6	A'	1488	1464	3.45
7	A'	1455	1431	2.58
8	A'	1385	1363	1.10
9	A'	1319	1297	12.27
10	A'	1067	1050	3.55
11	A'	1017	1001	0.14
12	A'	843	829	0.09
13	A'	561	552	49.76
14	A'	495	487	1.17
15	A'	192	189	0.38
16	A"	3082	3031	22.98
17	A"	2997	2947	10.04
18	A"	1477	1453	6.18
19	A"	1260	1239	0.22
20	A"	1083	1065	0.35
21	A"	772	760	2.02
22	A"	541	532	52.15
23	A"	345	340	0.86
24	A"	219	215	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-1.887	0.000
C2	0.000	-0.847	0.000
C3	0.742	0.414	0.000
C4	-0.174	1.655	0.000
H5	-1.193	-2.805	0.000
H6	1.409	0.446	0.883
H7	1.409	0.446	-0.883
H8	0.430	2.577	0.000
H9	-0.822	1.663	-0.891
H10	-0.822	1.663	0.891

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2193	2.6822	3.5717	1.0739	3.2262	3.2262	4.5900	3.6649	3.6649
C2	1.2193		1.4630	2.5076	2.2931	2.1068	2.1068	3.4512	2.7875	2.7875
C3	2.6822	1.4630		1.5423	3.7560	1.1072	1.1072	2.1858	2.1913	2.1913
C4	3.5717	2.5076	1.5423		4.5747	2.1787	2.1787	1.1029	1.1021	1.1021
H5	1.0739	2.2931	3.7560	4.5747		4.2574	4.2574	5.6219	4.5712	4.5712
H6	3.2262	2.1068	1.1072	2.1787	4.2574		1.7659	2.5060	3.0997	2.5418
H7	3.2262	2.1068	1.1072	2.1787	4.2574	1.7659		2.5060	2.5418	3.0997
H8	4.5900	3.4512	2.1858	1.1029	5.6219	2.5060	2.5060		1.7885	1.7885
H9	3.6649	2.7875	2.1913	1.1021	4.5712	3.0997	2.5418	1.7885		1.7825
H10	3.6649	2.7875	2.1913	1.1021	4.5712	2.5418	3.0997	1.7885	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.024	C2	C1	H5	179.801
C2	C3	C4	113.079	C2	C3	H6	109.324
C2	C3	H7	109.324	C3	C4	H8	110.343
C3	C4	H9	110.825	C3	C4	H10	110.825
C4	C3	H6	109.539	C4	C3	H7	109.539
H6	C3	H7	105.776	H8	C4	H9	108.410
H8	C4	H10	108.410	H9	C4	H10	107.938

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

using model chemistry: PBEPBEultrafine/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	-0.485
2	C	0.339
3	C	-0.444
4	C	-0.479
5	H	0.186
6	H	0.186
7	H	0.186
8	H	0.162
9	H	0.175
10	H	0.175

	x	y	z	Total
	0.281	0.660	0.000	0.718
CHELPG
AIM
ESP

	x	y	z
x	5.253	1.690	0.000
y	1.690	7.999	0.000
z	0.000	0.000	4.129

<r²>	94.530
(<r²>)^1/2	9.723

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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