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	hartrees
Energy at 0K	-210.737355
Energy at 298.15K	-210.744571
HF Energy	-209.993088
Nuclear repulsion energy	153.196194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3134	3006
2	A'	3065	2940
3	A'	3056	2932
4	A'	3049	2925
5	A'	2296	2202
6	A'	1551	1487
7	A'	1537	1474
8	A'	1520	1458
9	A'	1460	1401
10	A'	1425	1367
11	A'	1329	1275
12	A'	1139	1092
13	A'	1079	1035
14	A'	969	930
15	A'	893	856
16	A'	514	493
17	A'	347	333
18	A'	162	155
19	A"	3128	3000
20	A"	3109	2983
21	A"	3092	2966
22	A"	1542	1480
23	A"	1351	1296
24	A"	1287	1235
25	A"	1153	1106
26	A"	892	856
27	A"	754	723
28	A"	361	347
29	A"	243	234
30	A"	97	93

Atom	x (Å)	y (Å)	z (Å)
N1	-2.632	0.335	0.000
C2	-1.467	0.482	0.000
C3	0.000	0.638	0.000
C4	0.732	-0.716	0.000
C5	2.251	-0.530	0.000
H6	0.286	1.227	0.884
H7	0.286	1.227	-0.884
H8	0.419	-1.293	0.882
H9	0.419	-1.293	-0.882
H10	2.763	-1.501	0.000
H11	2.580	0.026	0.889
H12	2.580	0.026	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1739	2.6495	3.5244	4.9593	3.1764	3.1764	3.5690	3.5690	5.6992	5.2969	5.2969
C2	1.1739		1.4757	2.5043	3.8537	2.0999	2.0999	2.7359	2.7359	4.6721	4.1694	4.1694
C3	2.6495	1.4757		1.5392	2.5361	1.0997	1.0997	2.1635	2.1635	3.4942	2.7971	2.7971
C4	3.5244	2.5043	1.5392		1.5307	2.1806	2.1806	1.0992	1.0992	2.1777	2.1815	2.1815
C5	4.9593	3.8537	2.5361	1.5307		2.7803	2.7803	2.1716	2.1716	1.0974	1.0989	1.0989
H6	3.1764	2.0999	1.0997	2.1806	2.7803		1.7677	2.5228	3.0795	3.7892	2.5900	3.1385
H7	3.1764	2.0999	1.0997	2.1806	2.7803	1.7677		3.0795	2.5228	3.7892	3.1385	2.5900
H8	3.5690	2.7359	2.1635	1.0992	2.1716	2.5228	3.0795		1.7644	2.5134	2.5319	3.0898
H9	3.5690	2.7359	2.1635	1.0992	2.1716	3.0795	2.5228	1.7644		2.5134	3.0898	2.5319
H10	5.6992	4.6721	3.4942	2.1777	1.0974	3.7892	3.7892	2.5134	2.5134		1.7759	1.7759
H11	5.2969	4.1694	2.7971	2.1815	1.0989	2.5900	3.1385	2.5319	3.0898	1.7759		1.7776
H12	5.2969	4.1694	2.7971	2.1815	1.0989	3.1385	2.5900	3.0898	2.5319	1.7759	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.910	C2	C3	C4	112.307
C2	C3	H6	108.361	C2	C3	H7	108.361
C3	C4	C5	111.400	C3	C4	H8	109.031
C3	C4	H9	109.031	C4	C3	H6	110.335
C4	C3	H7	110.335	C4	C5	H10	110.839
C4	C5	H11	111.045	C4	C5	H12	111.045
C5	C4	H8	110.250	C5	C4	H9	110.250
H6	C3	H7	106.966	H8	C4	H9	106.755
H10	C5	H11	107.910	H10	C5	H12	107.910
H11	C5	H12	107.957

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD(T)/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(T)/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)