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	hartrees
Energy at 0K	-210.713027
Energy at 298.15K	-210.720300
HF Energy	-209.994341
Nuclear repulsion energy	153.451392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2996	27.12
2	A'	3082	2935	24.95
3	A'	3075	2928	0.14
4	A'	3063	2917	19.50
5	A'	2348	2236	1.59
6	A'	1559	1484	6.11
7	A'	1545	1471	1.48
8	A'	1529	1456	2.70
9	A'	1470	1400	2.67
10	A'	1438	1370	1.82
11	A'	1341	1277	1.31
12	A'	1148	1094	2.55
13	A'	1088	1036	0.02
14	A'	978	932	2.57
15	A'	901	858	2.01
16	A'	523	498	0.85
17	A'	352	335	0.08
18	A'	165	157	6.30
19	A"	3142	2992	52.11
20	A"	3126	2977	0.20
21	A"	3109	2961	0.03
22	A"	1549	1475	7.99
23	A"	1360	1295	0.03
24	A"	1297	1235	0.04
25	A"	1163	1108	0.10
26	A"	900	857	0.13
27	A"	760	724	3.19
28	A"	373	355	0.63
29	A"	248	237	0.00
30	A"	100	95	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	-2.626	0.345	0.000
C2	-1.466	0.482	0.000
C3	0.000	0.636	0.000
C4	0.730	-0.717	0.000
C5	2.248	-0.535	0.000
H6	0.285	1.224	0.883
H7	0.285	1.224	-0.883
H8	0.417	-1.293	0.881
H9	0.417	-1.293	-0.881
H10	2.757	-1.506	0.000
H11	2.579	0.019	0.888
H12	2.579	0.019	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1679	2.6423	3.5197	4.9526	3.1665	3.1665	3.5662	3.5662	5.6924	5.2905	5.2905
C2	1.1679		1.4744	2.5019	3.8507	2.0968	2.0968	2.7335	2.7335	4.6678	4.1675	4.1675
C3	2.6423	1.4744		1.5372	2.5345	1.0981	1.0981	2.1611	2.1611	3.4913	2.7966	2.7966
C4	3.5197	2.5019	1.5372		1.5290	2.1782	2.1782	1.0979	1.0979	2.1755	2.1797	2.1797
C5	4.9526	3.8507	2.5345	1.5290		2.7796	2.7796	2.1684	2.1684	1.0964	1.0977	1.0977
H6	3.1665	2.0968	1.0981	2.1782	2.7796		1.7652	2.5204	3.0761	3.7873	2.5915	3.1385
H7	3.1665	2.0968	1.0981	2.1782	2.7796	1.7652		3.0761	2.5204	3.7873	3.1385	2.5915
H8	3.5662	2.7335	2.1611	1.0979	2.1684	2.5204	3.0761		1.7617	2.5094	2.5292	3.0862
H9	3.5662	2.7335	2.1611	1.0979	2.1684	3.0761	2.5204	1.7617		2.5094	3.0862	2.5292
H10	5.6924	4.6678	3.4913	2.1755	1.0964	3.7873	3.7873	2.5094	2.5094		1.7736	1.7736
H11	5.2905	4.1675	2.7966	2.1797	1.0977	2.5915	3.1385	2.5292	3.0862	1.7736		1.7755
H12	5.2905	4.1675	2.7966	2.1797	1.0977	3.1385	2.5915	3.0862	2.5292	1.7736	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.258	C2	C3	C4	112.331
C2	C3	H6	108.300	C2	C3	H7	108.300
C3	C4	C5	111.497	C3	C4	H8	109.058
C3	C4	H9	109.058	C4	C3	H6	110.379
C4	C3	H7	110.379	C4	C5	H10	110.841
C4	C5	H11	111.093	C4	C5	H12	111.093
C5	C4	H8	110.195	C5	C4	H9	110.195
H6	C3	H7	106.972	H8	C4	H9	106.710
H10	C5	H11	107.865	H10	C5	H12	107.865
H11	C5	H12	107.941

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD/6-31G*

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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)