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	hartrees
Energy at 0K	-155.509140
Energy at 298.15K	-155.514114
HF Energy	-154.937108
Nuclear repulsion energy	102.560450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3333	54.64
2	A'	3175	3017	25.50
3	A'	3085	2932	19.12
4	A'	3083	2929	21.67
5	A'	2139	2033	0.46
6	A'	1525	1449	3.41
7	A'	1502	1427	2.64
8	A'	1428	1357	2.00
9	A'	1366	1298	8.57
10	A'	1108	1053	2.86
11	A'	1048	996	0.54
12	A'	863	820	0.08
13	A'	645	613	43.27
14	A'	507	482	3.70
15	A'	188	179	1.10
16	A"	3182	3024	23.64
17	A"	3130	2974	5.71
18	A"	1518	1442	6.52
19	A"	1306	1241
20	A"	1124	1068	0.84
21	A"	799	759	0.37
22	A"	641	609	43.34
23	A"	349	332	3.96
24	A"	224	213	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.659	-1.868	0.000
C2	0.000	-0.843	0.000
C3	0.756	0.412	0.000
C4	-0.164	1.642	0.000
H5	-1.227	-2.768	0.000
H6	1.408	0.436	0.880
H7	1.408	0.436	-0.880
H8	0.426	2.562	0.000
H9	-0.805	1.638	-0.885
H10	-0.805	1.638	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2186	2.6837	3.5443	1.0642	3.2179	3.2179	4.5611	3.6184	3.6184
C2	1.2186		1.4654	2.4901	2.2828	2.0957	2.0957	3.4318	2.7540	2.7540
C3	2.6837	1.4654		1.5351	3.7479	1.0955	1.0955	2.1747	2.1723	2.1723
C4	3.5443	2.4901	1.5351		4.5358	2.1679	2.1679	1.0936	1.0926	1.0926
H5	1.0642	2.2828	3.7479	4.5358		4.2406	4.2406	5.5806	4.5132	4.5132
H6	3.2179	2.0957	1.0955	2.1679	4.2406		1.7592	2.5019	3.0750	2.5184
H7	3.2179	2.0957	1.0955	2.1679	4.2406	1.7592		2.5019	2.5184	3.0750
H8	4.5611	3.4318	2.1747	1.0936	5.5806	2.5019	2.5019		1.7759	1.7759
H9	3.6184	2.7540	2.1723	1.0926	4.5132	3.0750	2.5184	1.7759		1.7698
H10	3.6184	2.7540	2.1723	1.0926	4.5132	2.5184	3.0750	1.7759	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.284	C2	C1	H5	179.505
C2	C3	C4	112.155	C2	C3	H6	108.985
C2	C3	H7	108.985	C3	C4	H8	110.522
C3	C4	H9	110.393	C3	C4	H10	110.393
C4	C3	H6	109.872	C4	C3	H7	109.872
H6	C3	H7	106.820	H8	C4	H9	108.646
H8	C4	H10	108.646	H9	C4	H10	108.174

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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