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	hartrees
Energy at 0K	-155.930522
Energy at 298.15K	-155.935567
HF Energy	-155.930522
Nuclear repulsion energy	103.307407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3349	66.70
2	A'	3151	3015	26.05
3	A'	3073	2940	26.60
4	A'	3062	2930	15.09
5	A'	2249	2152	8.21
6	A'	1508	1443	4.83
7	A'	1478	1415	4.48
8	A'	1414	1354	2.38
9	A'	1353	1295	7.76
10	A'	1094	1047	3.63
11	A'	1042	997	0.24
12	A'	860	823	0.08
13	A'	682	653	48.93
14	A'	525	502	9.85
15	A'	203	195	1.59
16	A"	3157	3021	23.12
17	A"	3095	2962	4.74
18	A"	1498	1434	7.91
19	A"	1291	1235	0.00
20	A"	1108	1060	0.84
21	A"	787	753	1.16
22	A"	673	644	52.88
23	A"	368	352	8.65
24	A"	218	209	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.623	-1.866	0.000
C2	0.000	-0.841	0.000
C3	0.734	0.413	0.000
C4	-0.177	1.637	0.000
H5	-1.170	-2.775	0.000
H6	1.389	0.437	0.873
H7	1.389	0.437	-0.873
H8	0.415	2.551	0.000
H9	-0.817	1.643	-0.880
H10	-0.817	1.643	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1991	2.6519	3.5308	1.0611	3.1799	3.1799	4.5364	3.6228	3.6228
C2	1.1991		1.4529	2.4840	2.2602	2.0797	2.0797	3.4165	2.7589	2.7589
C3	2.6519	1.4529		1.5261	3.7130	1.0918	1.0918	2.1612	2.1665	2.1665
C4	3.5308	2.4840	1.5261		4.5220	2.1577	2.1577	1.0888	1.0880	1.0880
H5	1.0611	2.2602	3.7130	4.5220		4.1983	4.1983	5.5561	4.5187	4.5187
H6	3.1799	2.0797	1.0918	2.1577	4.1983		1.7464	2.4855	3.0651	2.5141
H7	3.1799	2.0797	1.0918	2.1577	4.1983	1.7464		2.4855	2.5141	3.0651
H8	4.5364	3.4165	2.1612	1.0888	5.5561	2.4855	2.4855		1.7651	1.7651
H9	3.6228	2.7589	2.1665	1.0880	4.5187	3.0651	2.5141	1.7651		1.7604
H10	3.6228	2.7589	2.1665	1.0880	4.5187	2.5141	3.0651	1.7651	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.085	C2	C1	H5	179.768
C2	C3	C4	112.970	C2	C3	H6	108.795
C2	C3	H7	108.795	C3	C4	H8	110.362
C3	C4	H9	110.834	C3	C4	H10	110.834
C4	C3	H6	109.910	C4	C3	H7	109.910
H6	C3	H7	106.228	H8	C4	H9	108.362
H8	C4	H10	108.362	H9	C4	H10	107.997

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

using model chemistry: B1B95/TZVP

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	-0.137
2	C	-0.034
3	C	-0.310
4	C	-0.355
5	H	0.162
6	H	0.146
7	H	0.146
8	H	0.130
9	H	0.126
10	H	0.126

	x	y	z	Total
	0.336	0.763	0.000	0.834
CHELPG
AIM
ESP

	x	y	z
x	5.958	1.474	0.000
y	1.474	8.492	0.000
z	0.000	0.000	4.898

<r²>	93.085
(<r²>)^1/2	9.648

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

using model chemistry: B1B95/TZVP

States and conformations

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