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	hartrees
Energy at 0K	-155.525541
Energy at 298.15K	-155.530415
HF Energy	-154.908221
Nuclear repulsion energy	101.639209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3462	3321
2	A'	3143	3014
3	A'	3057	2932
4	A'	3053	2928
5	A'	2160	2071
6	A'	1495	1434
7	A'	1470	1410
8	A'	1408	1350
9	A'	1350	1294
10	A'	1092	1047
11	A'	1040	997
12	A'	849	815
13	A'	596	572
14	A'	493	473
15	A'	187	179
16	A"	3151	3021
17	A"	3100	2973
18	A"	1487	1426
19	A"	1285	1233
20	A"	1104	1059
21	A"	781	749
22	A"	593	569
23	A"	341	327
24	A"	223	214

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.899	0.000
C2	0.000	-0.849	0.000
C3	0.751	0.427	0.000
C4	-0.177	1.657	0.000
H5	-1.199	-2.820	0.000
H6	1.412	0.452	0.887
H7	1.412	0.452	-0.887
H8	0.419	2.587	0.000
H9	-0.825	1.656	-0.894
H10	-0.825	1.656	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2296	2.7102	3.5853	1.0781	3.2436	3.2436	4.6091	3.6698	3.6698
C2	1.2296		1.4807	2.5116	2.3077	2.1146	2.1146	3.4612	2.7844	2.7844
C3	2.7102	1.4807		1.5405	3.7883	1.1065	1.1065	2.1852	2.1896	2.1896
C4	3.5853	2.5116	1.5405		4.5921	2.1827	2.1827	1.1051	1.1046	1.1046
H5	1.0781	2.3077	3.7883	4.5921		4.2791	4.2791	5.6443	4.5797	4.5797
H6	3.2436	2.1146	1.1065	2.1827	4.2791		1.7746	2.5166	3.1031	2.5406
H7	3.2436	2.1146	1.1065	2.1827	4.2791	1.7746		2.5166	2.5406	3.1031
H8	4.6091	3.4612	2.1852	1.1051	5.6443	2.5166	2.5166		1.7933	1.7933
H9	3.6698	2.7844	2.1896	1.1046	4.5797	3.1031	2.5406	1.7933		1.7888
H10	3.6698	2.7844	2.1896	1.1046	4.5797	2.5406	3.1031	1.7933	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.128	C2	C1	H5	179.901
C2	C3	C4	112.456	C2	C3	H6	108.780
C2	C3	H7	108.780	C3	C4	H8	110.293
C3	C4	H9	110.667	C3	C4	H10	110.667
C4	C3	H6	110.011	C4	C3	H7	110.011
H6	C3	H7	106.620	H8	C4	H9	108.503
H8	C4	H10	108.503	H9	C4	H10	108.133

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

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for CHCCH2CH3 (1-Butyne)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

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