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	hartrees
Energy at 0K	-155.811037
Energy at 298.15K	-155.816027
HF Energy	-155.811037
Nuclear repulsion energy	103.045342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3345	50.39
2	A'	3139	3012	32.55
3	A'	3062	2938	31.10
4	A'	3052	2929	19.96
5	A'	2240	2150	5.19
6	A'	1520	1458	5.53
7	A'	1487	1427	4.02
8	A'	1422	1365	3.53
9	A'	1360	1305	8.20
10	A'	1100	1056	3.92
11	A'	1045	1002	0.32
12	A'	863	828	0.04
13	A'	641	615	49.16
14	A'	523	502	5.96
15	A'	200	192	1.22
16	A"	3147	3020	30.73
17	A"	3084	2959	7.66
18	A"	1511	1450	9.12
19	A"	1302	1249	0.09
20	A"	1115	1070	0.71
21	A"	790	758	1.30
22	A"	633	608	50.89
23	A"	363	348	6.15
24	A"	223	214	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.626	-1.869	0.000
C2	0.000	-0.842	0.000
C3	0.737	0.413	0.000
C4	-0.177	1.639	0.000
H5	-1.177	-2.780	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		1.2021	2.6581	3.5364	1.0648	3.1903	3.1903	4.5481	3.6288	3.6288
C2	1.2021		1.4561	2.4876	2.2669	2.0872	2.0872	3.4263	2.7642	2.7642
C3	2.6581	1.4561		1.5290	3.7229	1.0959	1.0959	2.1699	2.1730	2.1730
C4	3.5364	2.4876	1.5290		4.5307	2.1634	2.1634	1.0931	1.0920	1.0920
H5	1.0648	2.2669	3.7229	4.5307		4.2124	4.2124	5.5707	4.5269	4.5269
H6	3.1903	2.0872	1.0959	2.1634	4.2124		1.7512	2.4953	3.0751	2.5229
H7	3.1903	2.0872	1.0959	2.1634	4.2124	1.7512		2.4953	2.5229	3.0751
H8	4.5481	3.4263	2.1699	1.0931	5.5707	2.4953	2.4953		1.7703	1.7703
H9	3.6288	2.7642	2.1730	1.0920	4.5269	3.0751	2.5229	1.7703		1.7652
H10	3.6288	2.7642	2.1730	1.0920	4.5269	2.5229	3.0751	1.7703	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.056	C2	C1	H5	179.783
C2	C3	C4	112.865	C2	C3	H6	108.924
C2	C3	H7	108.924	C3	C4	H8	110.596
C3	C4	H9	110.908	C3	C4	H10	110.908
C4	C3	H6	109.912	C4	C3	H7	109.912
H6	C3	H7	106.067	H8	C4	H9	108.232
H8	C4	H10	108.232	H9	C4	H10	107.855

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

using model chemistry: HSEh1PBE/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	-0.319
2	C	0.124
3	C	-0.603
4	C	-0.649
5	H	0.244
6	H	0.254
7	H	0.254
8	H	0.225
9	H	0.236
10	H	0.236

	x	y	z	Total
	0.311	0.672	0.000	0.740
CHELPG
AIM
ESP

	x	y	z
x	5.576	1.489	0.000
y	1.489	8.122	0.000
z	0.000	0.000	4.460

<r²>	93.373
(<r²>)^1/2	9.663

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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