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	hartrees
Energy at 0K	-154.961931
Energy at 298.15K	-154.967287
HF Energy	-154.961931
Nuclear repulsion energy	103.461650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3279	65.38
2	A'	3233	2930	46.17
3	A'	3180	2882	16.35
4	A'	3170	2873	35.39
5	A'	2380	2157	5.22
6	A'	1620	1469	3.29
7	A'	1602	1452	2.71
8	A'	1537	1393	1.03
9	A'	1473	1335	11.70
10	A'	1180	1070	3.47
11	A'	1077	976	0.63
12	A'	887	804	0.77
13	A'	812	736	50.31
14	A'	569	516	13.64
15	A'	228	206	1.84
16	A"	3243	2940	44.73
17	A"	3206	2906	3.21
18	A"	1611	1460	5.91
19	A"	1395	1265	0.07
20	A"	1208	1095	0.93
21	A"	849	770	2.19
22	A"	805	729	52.76
23	A"	407	368	11.31
24	A"	243	220	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	-1.451	0.000
C2	0.733	-0.427	0.000
C3	0.000	0.845	0.000
C4	-1.517	0.652	0.000
H5	1.845	-2.366	0.000
H6	0.302	1.415	0.870
H7	0.302	1.415	-0.870
H8	-2.014	1.615	0.000
H9	-1.836	0.103	-0.876
H10	-1.836	0.103	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1820	2.6499	3.5345	1.0536	3.1645	3.1645	4.5319	3.6283	3.6283
C2	1.1820		1.4680	2.4954	2.2356	2.0823	2.0823	3.4226	2.7653	2.7653
C3	2.6499	1.4680		1.5291	3.7036	1.0831	1.0831	2.1562	2.1650	2.1650
C4	3.5345	2.4954	1.5291		4.5187	2.1558	2.1558	1.0831	1.0822	1.0822
H5	1.0536	2.2356	3.7036	4.5187		4.1758	4.1758	5.5447	4.5186	4.5186
H6	3.1645	2.0823	1.0831	2.1558	4.1758		1.7395	2.4821	3.0562	2.5082
H7	3.1645	2.0823	1.0831	2.1558	4.1758	1.7395		2.4821	2.5082	3.0562
H8	4.5319	3.4226	2.1562	1.0831	5.5447	2.4821	2.4821		1.7562	1.7562
H9	3.6283	2.7653	2.1650	1.0822	4.5186	3.0562	2.5082	1.7562		1.7529
H10	3.6283	2.7653	2.1650	1.0822	4.5186	2.5082	3.0562	1.7562	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.966	C2	C1	H5	179.712
C2	C3	C4	112.723	C2	C3	H6	108.481
C2	C3	H7	108.481	C3	C4	H8	110.088
C3	C4	H9	110.852	C3	C4	H10	110.852
C4	C3	H6	110.063	C4	C3	H7	110.063
H6	C3	H7	106.836	H8	C4	H9	108.400
H8	C4	H10	108.400	H9	C4	H10	108.168

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

using model chemistry: HF/Def2TZVPP

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	0.076
2	C	-0.292
3	C	-0.154
4	C	-0.150
5	H	0.192
6	H	0.073
7	H	0.073
8	H	0.060
9	H	0.061
10	H	0.061

	x	y	z	Total
	-0.489	0.644	0.000	0.809
CHELPG
AIM
ESP

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

using model chemistry: HF/Def2TZVPP

States and conformations

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