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	hartrees
Energy at 0K	-155.797307
Energy at 298.15K	-155.802298
HF Energy	-155.797307
Nuclear repulsion energy	103.033920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3342	51.02
2	A'	3142	3011	31.45
3	A'	3065	2937	30.13
4	A'	3055	2928	19.37
5	A'	2242	2149	5.14
6	A'	1519	1456	5.58
7	A'	1487	1425	4.10
8	A'	1422	1363	3.61
9	A'	1359	1303	8.12
10	A'	1101	1055	3.95
11	A'	1046	1003	0.34
12	A'	864	828	0.05
13	A'	641	615	48.92
14	A'	523	502	6.03
15	A'	200	192	1.24
16	A"	3150	3019	29.62
17	A"	3088	2959	7.25
18	A"	1510	1448	9.16
19	A"	1302	1248	0.09
20	A"	1114	1068	0.74
21	A"	789	756	1.32
22	A"	633	607	50.66
23	A"	363	348	6.22
24	A"	223	214	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.869	0.000
C2	0.000	-0.842	0.000
C3	0.737	0.414	0.000
C4	-0.177	1.639	0.000
H5	-1.176	-2.781	0.000
H6	1.396	0.439	0.876
H7	1.396	0.439	-0.876
H8	0.414	2.559	0.000
H9	-0.820	1.646	-0.883
H10	-0.820	1.646	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2024	2.6587	3.5370	1.0650	3.1904	3.1904	4.5487	3.6296	3.6296
C2	1.2024		1.4564	2.4878	2.2675	2.0871	2.0871	3.4265	2.7645	2.7645
C3	2.6587	1.4564		1.5288	3.7237	1.0960	1.0960	2.1696	2.1729	2.1729
C4	3.5370	2.4878	1.5288		4.5317	2.1634	2.1634	1.0932	1.0921	1.0921
H5	1.0650	2.2675	3.7237	4.5317		4.2127	4.2127	5.5718	4.5281	4.5281
H6	3.1904	2.0871	1.0960	2.1634	4.2127		1.7517	2.4953	3.0753	2.5229
H7	3.1904	2.0871	1.0960	2.1634	4.2127	1.7517		2.4953	2.5229	3.0753
H8	4.5487	3.4265	2.1696	1.0932	5.5718	2.4953	2.4953		1.7706	1.7706
H9	3.6296	2.7645	2.1729	1.0921	4.5281	3.0753	2.5229	1.7706		1.7656
H10	3.6296	2.7645	2.1729	1.0921	4.5281	2.5229	3.0753	1.7706	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.072	C2	C1	H5	179.782
C2	C3	C4	112.872	C2	C3	H6	108.895
C2	C3	H7	108.895	C3	C4	H8	110.582
C3	C4	H9	110.910	C3	C4	H10	110.910
C4	C3	H6	109.927	C4	C3	H7	109.927
H6	C3	H7	106.090	H8	C4	H9	108.232
H8	C4	H10	108.232	H9	C4	H10	107.865

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

using model chemistry: PBE1PBE/6-311G*

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	-0.321
2	C	0.130
3	C	-0.610
4	C	-0.650
5	H	0.242
6	H	0.255
7	H	0.255
8	H	0.226
9	H	0.236
10	H	0.236

	x	y	z	Total
	0.310	0.674	0.000	0.742
CHELPG
AIM
ESP

	x	y	z
x	5.568	1.487	0.000
y	1.487	8.110	0.000
z	0.000	0.000	4.457

<r²>	93.385
(<r²>)^1/2	9.664

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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