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	hartrees
Energy at 0K	-155.760661
Energy at 298.15K	-155.765395
HF Energy	-155.760661
Nuclear repulsion energy	101.985506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3399	63.43
2	A'	3067	3049	23.90
3	A'	2983	2965	27.95
4	A'	2964	2946	18.21
5	A'	2155	2142	11.62
6	A'	1427	1418	3.54
7	A'	1397	1388	3.67
8	A'	1338	1330	2.07
9	A'	1279	1272	8.78
10	A'	1046	1040	2.70
11	A'	1013	1007	0.22
12	A'	837	831	0.10
13	A'	582	578	51.65
14	A'	485	482	2.14
15	A'	182	181	1.20
16	A"	3072	3053	20.74
17	A"	3000	2981	5.12
18	A"	1418	1410	7.15
19	A"	1226	1218	0.01
20	A"	1049	1042	1.24
21	A"	753	749	0.64
22	A"	557	553	53.13
23	A"	319	317	3.49
24	A"	204	203	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.655	-1.881	0.000
C2	0.000	-0.848	0.000
C3	0.746	0.411	0.000
C4	-0.163	1.655	0.000
H5	-1.217	-2.800	0.000
H6	1.412	0.433	0.886
H7	1.412	0.433	-0.886
H8	0.449	2.576	0.000
H9	-0.812	1.667	-0.894
H10	-0.812	1.667	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2240	2.6872	3.5708	1.0764	3.2277	3.2277	4.5920	3.6626	3.6626
C2	1.2240		1.4635	2.5083	2.3003	2.1026	2.1026	3.4527	2.7896	2.7896
C3	2.6872	1.4635		1.5407	3.7636	1.1090	1.1090	2.1845	2.1917	2.1917
C4	3.5708	2.5083	1.5407		4.5779	2.1819	2.1819	1.1055	1.1047	1.1047
H5	1.0764	2.3003	3.7636	4.5779		4.2603	4.2603	5.6276	4.5731	4.5731
H6	3.2277	2.1026	1.1090	2.1819	4.2603		1.7726	2.5106	3.1048	2.5438
H7	3.2277	2.1026	1.1090	2.1819	4.2603	1.7726		2.5106	2.5438	3.1048
H8	4.5920	3.4527	2.1845	1.1055	5.6276	2.5106	2.5106		1.7933	1.7933
H9	3.6626	2.7896	2.1917	1.1047	4.5731	3.1048	2.5438	1.7933		1.7875
H10	3.6626	2.7896	2.1917	1.1047	4.5731	2.5438	3.1048	1.7933	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.280	C2	C1	H5	179.090
C2	C3	C4	113.187	C2	C3	H6	108.855
C2	C3	H7	108.855	C3	C4	H8	110.199
C3	C4	H9	110.813	C3	C4	H10	110.813
C4	C3	H6	109.794	C4	C3	H7	109.794
H6	C3	H7	106.104	H8	C4	H9	108.464
H8	C4	H10	108.464	H9	C4	H10	108.005

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

using model chemistry: PBEPBE/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	1.163
2	C	-0.571
3	C	0.500
4	C	0.569
5	H	-0.747
6	H	-0.181
7	H	-0.181
8	H	-0.198
9	H	-0.177
10	H	-0.177

	x	y	z	Total
	0.372	0.808	0.000	0.890
CHELPG
AIM
ESP

	x	y	z
x	7.197	1.350	0.000
y	1.350	9.867	0.000
z	0.000	0.000	6.098

<r²>	95.273
(<r²>)^1/2	9.761

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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