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	hartrees
Energy at 0K	-155.782970
Energy at 298.15K	-155.787908
HF Energy	-155.782970
Nuclear repulsion energy	102.666553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3367	68.29
2	A'	3153	3032	23.64
3	A'	3065	2947	25.76
4	A'	3056	2939	15.58
5	A'	2238	2152	10.20
6	A'	1474	1418	4.02
7	A'	1447	1391	4.03
8	A'	1389	1335	2.70
9	A'	1332	1280	8.33
10	A'	1088	1046	3.03
11	A'	1047	1007	0.36
12	A'	863	830	0.06
13	A'	640	615	50.06
14	A'	511	491	5.55
15	A'	194	186	1.44
16	A"	3157	3036	20.65
17	A"	3096	2977	3.87
18	A"	1466	1409	7.67
19	A"	1270	1222	0.01
20	A"	1088	1046	1.30
21	A"	777	747	0.80
22	A"	621	597	52.58
23	A"	345	332	5.82
24	A"	215	207	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.641	-1.873	0.000
C2	0.000	-0.844	0.000
C3	0.740	0.414	0.000
C4	-0.168	1.644	0.000
H5	-1.196	-2.787	0.000
H6	1.401	0.435	0.880
H7	1.401	0.435	-0.880
H8	0.435	2.562	0.000
H9	-0.813	1.653	-0.888
H10	-0.813	1.653	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2123	2.6713	3.5481	1.0700	3.2042	3.2042	4.5626	3.6395	3.6395
C2	1.2123		1.4593	2.4932	2.2822	2.0907	2.0907	3.4327	2.7715	2.7715
C3	2.6713	1.4593		1.5292	3.7413	1.1007	1.1007	2.1692	2.1763	2.1763
C4	3.5481	2.4932	1.5292		4.5488	2.1676	2.1676	1.0979	1.0973	1.0973
H5	1.0700	2.2822	3.7413	4.5488		4.2307	4.2307	5.5918	4.5440	4.5440
H6	3.2042	2.0907	1.1007	2.1676	4.2307		1.7608	2.4963	3.0840	2.5269
H7	3.2042	2.0907	1.1007	2.1676	4.2307	1.7608		2.4963	2.5269	3.0840
H8	4.5626	3.4327	2.1692	1.0979	5.5918	2.4963	2.4963		1.7807	1.7807
H9	3.6395	2.7715	2.1763	1.0973	4.5440	3.0840	2.5269	1.7807		1.7753
H10	3.6395	2.7715	2.1763	1.0973	4.5440	2.5269	3.0840	1.7807	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.572	C2	C1	H5	179.337
C2	C3	C4	113.060	C2	C3	H6	108.702
C2	C3	H7	108.702	C3	C4	H8	110.241
C3	C4	H9	110.841	C3	C4	H10	110.841
C4	C3	H6	109.953	C4	C3	H7	109.953
H6	C3	H7	106.229	H8	C4	H9	108.425
H8	C4	H10	108.425	H9	C4	H10	107.982

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

using model chemistry: PBE1PBE/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	1.046
2	C	-0.516
3	C	0.232
4	C	0.420
5	H	-0.652
6	H	-0.089
7	H	-0.089
8	H	-0.130
9	H	-0.111
10	H	-0.111

	x	y	z	Total
	0.356	0.792	0.000	0.868
CHELPG
AIM
ESP

	x	y	z
x	6.848	1.242	0.000
y	1.242	9.320	0.000
z	0.000	0.000	5.853

<r²>	94.076
(<r²>)^1/2	9.699

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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