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	hartrees
Energy at 0K	-210.836815
Energy at 298.15K	-210.843979
HF Energy	-210.015396
Nuclear repulsion energy	152.339763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3145	3073
2	A'	3071	3000
3	A'	3060	2989
4	A'	3057	2986
5	A'	2202	2151
6	A'	1553	1517
7	A'	1539	1504
8	A'	1520	1485
9	A'	1461	1427
10	A'	1424	1391
11	A'	1329	1298
12	A'	1140	1113
13	A'	1081	1056
14	A'	969	946
15	A'	893	873
16	A'	512	500
17	A'	347	339
18	A'	161	157
19	A"	3139	3066
20	A"	3118	3046
21	A"	3100	3028
22	A"	1545	1509
23	A"	1352	1321
24	A"	1289	1259
25	A"	1154	1127
26	A"	893	873
27	A"	755	737
28	A"	360	351
29	A"	243	238
30	A"	98	95

Atom	x (Å)	y (Å)	z (Å)
N1	-2.649	0.315	0.000
C2	-1.474	0.478	0.000
C3	0.000	0.642	0.000
C4	0.738	-0.717	0.000
C5	2.263	-0.517	0.000
H6	0.282	1.234	0.891
H7	0.282	1.234	-0.891
H8	0.426	-1.295	0.889
H9	0.426	-1.295	-0.889
H10	2.787	-1.489	0.000
H11	2.589	0.045	0.895
H12	2.589	0.045	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1867	2.6694	3.5408	4.9824	3.1988	3.1988	3.5834	3.5834	5.7281	5.3209	5.3209
C2	1.1867		1.4829	2.5135	3.8671	2.1094	2.1094	2.7465	2.7465	4.6931	4.1824	4.1824
C3	2.6694	1.4829		1.5463	2.5429	1.1061	1.1061	2.1739	2.1739	3.5088	2.8034	2.8034
C4	3.5408	2.5135	1.5463		1.5382	2.1921	2.1921	1.1055	1.1055	2.1902	2.1925	2.1925
C5	4.9824	3.8671	2.5429	1.5382		2.7899	2.7899	2.1840	2.1840	1.1039	1.1059	1.1059
H6	3.1988	2.1094	1.1061	2.1921	2.7899		1.7822	2.5331	3.0959	3.8054	2.5947	3.1498
H7	3.1988	2.1094	1.1061	2.1921	2.7899	1.7822		3.0959	2.5331	3.8054	3.1498	2.5947
H8	3.5834	2.7465	2.1739	1.1055	2.1840	2.5331	3.0959		1.7775	2.5305	2.5446	3.1073
H9	3.5834	2.7465	2.1739	1.1055	2.1840	3.0959	2.5331	1.7775		2.5305	3.1073	2.5446
H10	5.7281	4.6931	3.5088	2.1902	1.1039	3.8054	3.8054	2.5305	2.5305		1.7869	1.7869
H11	5.3209	4.1824	2.8034	2.1925	1.1059	2.5947	3.1498	2.5446	3.1073	1.7869		1.7894
H12	5.3209	4.1824	2.8034	2.1925	1.1059	3.1498	2.5947	3.1073	2.5446	1.7869	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.491	C2	C3	C4	112.129
C2	C3	H6	108.241	C2	C3	H7	108.241
C3	C4	C5	111.058	C3	C4	H8	108.996
C3	C4	H9	108.996	C4	C3	H6	110.367
C4	C3	H7	110.367	C4	C5	H10	110.914
C4	C5	H11	110.979	C4	C5	H12	110.979
C5	C4	H8	110.334	C5	C4	H9	110.334
H6	C3	H7	107.338	H8	C4	H9	107.021
H10	C5	H11	107.922	H10	C5	H12	107.922
H11	C5	H12	107.992

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP4/aug-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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)