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	hartrees
Energy at 0K	-155.644580
Energy at 298.15K	-155.649603
HF Energy	-154.955869
Nuclear repulsion energy	102.839616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3335	54.48
2	A'	3138	2998	28.11
3	A'	3068	2931	14.99
4	A'	3062	2926	23.94
5	A'	2212	2114	2.32
6	A'	1525	1457	3.04
7	A'	1502	1435	2.61
8	A'	1431	1367	1.44
9	A'	1374	1312	8.82
10	A'	1107	1058	2.85
11	A'	1044	997	0.52
12	A'	856	817	0.12
13	A'	655	626	43.43
14	A'	517	494	5.74
15	A'	200	191	1.21
16	A"	3144	3004	26.36
17	A"	3101	2963	4.00
18	A"	1517	1449	5.64
19	A"	1309	1251	0.02
20	A"	1126	1076	0.94
21	A"	795	760	0.48
22	A"	651	622	44.23
23	A"	357	341	5.81
24	A"	225	215	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.875	0.000
C2	0.000	-0.845	0.000
C3	0.745	0.420	0.000
C4	-0.180	1.641	0.000
H5	-1.177	-2.783	0.000
H6	1.395	0.445	0.876
H7	1.395	0.445	-0.876
H8	0.405	2.561	0.000
H9	-0.820	1.640	-0.882
H10	-0.820	1.640	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2061	2.6742	3.5446	1.0612	3.2001	3.2001	4.5545	3.6283	3.6283
C2	1.2061		1.4683	2.4930	2.2673	2.0923	2.0923	3.4300	2.7609	2.7609
C3	2.6742	1.4683		1.5315	3.7354	1.0914	1.0914	2.1672	2.1704	2.1704
C4	3.5446	2.4930	1.5315		4.5353	2.1636	2.1636	1.0900	1.0894	1.0894
H5	1.0612	2.2673	3.7354	4.5353		4.2192	4.2192	5.5732	4.5236	4.5236
H6	3.2001	2.0923	1.0914	2.1636	4.2192		1.7513	2.4951	3.0697	2.5169
H7	3.2001	2.0923	1.0914	2.1636	4.2192	1.7513		2.4951	2.5169	3.0697
H8	4.5545	3.4300	2.1672	1.0900	5.5732	2.4951	2.4951		1.7685	1.7685
H9	3.6283	2.7609	2.1704	1.0894	4.5236	3.0697	2.5169	1.7685		1.7635
H10	3.6283	2.7609	2.1704	1.0894	4.5236	2.5169	3.0697	1.7685	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.097	C2	C1	H5	179.779
C2	C3	C4	112.398	C2	C3	H6	108.761
C2	C3	H7	108.761	C3	C4	H8	110.385
C3	C4	H9	110.676	C3	C4	H10	110.676
C4	C3	H6	110.017	C4	C3	H7	110.017
H6	C3	H7	106.712	H8	C4	H9	108.476
H8	C4	H10	108.476	H9	C4	H10	108.072

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

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

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