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	hartrees
Energy at 0K	-210.797725
Energy at 298.15K	-210.804944
HF Energy	-210.008622
Nuclear repulsion energy	152.525553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3135	2988
2	A'	3061	2918
3	A'	3056	2912
4	A'	3041	2898
5	A'	2273	2166
6	A'	1496	1426
7	A'	1482	1412
8	A'	1463	1394
9	A'	1414	1348
10	A'	1388	1323
11	A'	1292	1231
12	A'	1118	1065
13	A'	1072	1021
14	A'	961	916
15	A'	879	838
16	A'	513	489
17	A'	341	325
18	A'	161	154
19	A"	3128	2981
20	A"	3113	2967
21	A"	3095	2950
22	A"	1488	1418
23	A"	1319	1257
24	A"	1253	1195
25	A"	1121	1069
26	A"	866	825
27	A"	741	706
28	A"	365	348
29	A"	247	235
30	A"	99	94

Atom	x (Å)	y (Å)	z (Å)
N1	-2.643	0.329	0.000
C2	-1.475	0.481	0.000
C3	0.000	0.640	0.000
C4	0.737	-0.717	0.000
C5	2.260	-0.527	0.000
H6	0.283	1.233	0.891
H7	0.283	1.233	-0.891
H8	0.422	-1.297	0.889
H9	0.422	-1.297	-0.889
H10	2.779	-1.503	0.000
H11	2.590	0.035	0.895
H12	2.590	0.035	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1781	2.6613	3.5379	4.9777	3.1897	3.1897	3.5818	3.5818	5.7235	5.3175	5.3175
C2	1.1781		1.4834	2.5150	3.8689	2.1095	2.1095	2.7476	2.7476	4.6940	4.1863	4.1863
C3	2.6613	1.4834		1.5434	2.5438	1.1072	1.1072	2.1724	2.1724	3.5094	2.8065	2.8065
C4	3.5379	2.5150	1.5434		1.5353	2.1912	2.1912	1.1074	1.1074	2.1887	2.1912	2.1912
C5	4.9777	3.8689	2.5438	1.5353		2.7933	2.7933	2.1824	2.1824	1.1053	1.1073	1.1073
H6	3.1897	2.1095	1.1072	2.1912	2.7933		1.7813	2.5343	3.0967	3.8095	2.5999	3.1541
H7	3.1897	2.1095	1.1072	2.1912	2.7933	1.7813		3.0967	2.5343	3.8095	3.1541	2.5999
H8	3.5818	2.7476	2.1724	1.1074	2.1824	2.5343	3.0967		1.7779	2.5278	2.5447	3.1078
H9	3.5818	2.7476	2.1724	1.1074	2.1824	3.0967	2.5343	1.7779		2.5278	3.1078	2.5447
H10	5.7235	4.6940	3.5094	2.1887	1.1053	3.8095	3.8095	2.5278	2.5278		1.7895	1.7895
H11	5.3175	4.1863	2.8065	2.1912	1.1073	2.5999	3.1541	2.5447	3.1078	1.7895		1.7904
H12	5.3175	4.1863	2.8065	2.1912	1.1073	3.1541	2.5999	3.1078	2.5447	1.7895	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.734	C2	C3	C4	112.370
C2	C3	H6	108.156	C2	C3	H7	108.156
C3	C4	C5	111.429	C3	C4	H8	108.962
C3	C4	H9	108.962	C4	C3	H6	110.433
C4	C3	H7	110.433	C4	C5	H10	110.917
C4	C5	H11	110.992	C4	C5	H12	110.992
C5	C4	H8	110.292	C5	C4	H9	110.292
H6	C3	H7	107.110	H8	C4	H9	106.778
H10	C5	H11	107.955	H10	C5	H12	107.955
H11	C5	H12	107.895

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD(T)/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 CH3CH2CH2CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)