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	hartrees
Energy at 0K	-155.795654
Energy at 298.15K	-155.800593
HF Energy	-155.795654
Nuclear repulsion energy	102.672299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3368	67.44
2	A'	3150	3031	24.66
3	A'	3062	2947	26.59
4	A'	3054	2939	16.27
5	A'	2236	2151	10.24
6	A'	1474	1419	3.90
7	A'	1447	1392	3.92
8	A'	1389	1336	2.59
9	A'	1331	1281	8.38
10	A'	1087	1046	3.03
11	A'	1045	1006	0.32
12	A'	862	829	0.05
13	A'	642	617	49.90
14	A'	511	491	5.58
15	A'	194	187	1.42
16	A"	3154	3035	21.63
17	A"	3093	2976	4.19
18	A"	1466	1411	7.54
19	A"	1270	1222	0.01
20	A"	1088	1047	1.29
21	A"	777	748	0.73
22	A"	623	599	52.40
23	A"	345	332	5.79
24	A"	216	207	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.642	-1.871	0.000
C2	0.000	-0.843	0.000
C3	0.741	0.413	0.000
C4	-0.168	1.643	0.000
H5	-1.198	-2.785	0.000
H6	1.401	0.434	0.880
H7	1.401	0.434	-0.880
H8	0.434	2.561	0.000
H9	-0.813	1.652	-0.888
H10	-0.813	1.652	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2121	2.6712	3.5467	1.0697	3.2046	3.2046	4.5616	3.6372	3.6372
C2	1.2121		1.4592	2.4926	2.2818	2.0910	2.0910	3.4323	2.7703	2.7703
C3	2.6712	1.4592		1.5296	3.7409	1.1006	1.1006	2.1697	2.1764	2.1764
C4	3.5467	2.4926	1.5296		4.5470	2.1678	2.1678	1.0979	1.0972	1.0972
H5	1.0697	2.2818	3.7409	4.5470		4.2309	4.2309	5.5903	4.5414	4.5414
H6	3.2046	2.0910	1.1006	2.1678	4.2309		1.7610	2.4967	3.0840	2.5268
H7	3.2046	2.0910	1.1006	2.1678	4.2309	1.7610		2.4967	2.5268	3.0840
H8	4.5616	3.4323	2.1697	1.0979	5.5903	2.4967	2.4967		1.7807	1.7807
H9	3.6372	2.7703	2.1764	1.0972	4.5414	3.0840	2.5268	1.7807		1.7752
H10	3.6372	2.7703	2.1764	1.0972	4.5414	2.5268	3.0840	1.7807	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.532	C2	C1	H5	179.309
C2	C3	C4	112.993	C2	C3	H6	108.734
C2	C3	H7	108.734	C3	C4	H8	110.251
C3	C4	H9	110.826	C3	C4	H10	110.826
C4	C3	H6	109.943	C4	C3	H7	109.943
H6	C3	H7	106.259	H8	C4	H9	108.432
H8	C4	H10	108.432	H9	C4	H10	107.988

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	1.071
2	C	-0.548
3	C	0.289
4	C	0.455
5	H	-0.670
6	H	-0.103
7	H	-0.103
8	H	-0.143
9	H	-0.124
10	H	-0.124

	x	y	z	Total
	0.355	0.787	0.000	0.863
CHELPG
AIM
ESP

	x	y	z
x	6.868	1.246	0.000
y	1.246	9.339	0.000
z	0.000	0.000	5.868

<r²>	94.054
(<r²>)^1/2	9.698

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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