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	hartrees
Energy at 0K	-210.723632
Energy at 298.15K	-210.730901
HF Energy	-210.007694
Nuclear repulsion energy	152.948093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3036	19.05
2	A'	3102	2955	22.12
3	A'	3094	2947	0.65
4	A'	3082	2936	19.93
5	A'	2193	2089	0.35
6	A'	1504	1433	5.58
7	A'	1490	1419	0.95
8	A'	1467	1398	3.06
9	A'	1417	1350	1.62
10	A'	1390	1324	2.11
11	A'	1296	1235	3.18
12	A'	1128	1074	1.38
13	A'	1087	1036	0.06
14	A'	977	931	1.61
15	A'	892	849	1.74
16	A'	520	495	0.64
17	A'	344	328	0.03
18	A'	161	153	4.83
19	A"	3181	3030	36.08
20	A"	3162	3011	2.22
21	A"	3144	2995	0.04
22	A"	1498	1426	7.81
23	A"	1329	1266	0.02
24	A"	1261	1201	0.01
25	A"	1128	1074	0.06
26	A"	873	831	0.25
27	A"	750	714	2.87
28	A"	371	353	0.15
29	A"	255	243	0.02
30	A"	102	97	3.43

Atom	x (Å)	y (Å)	z (Å)
N1	-2.638	0.322	0.000
C2	-1.464	0.480	0.000
C3	0.000	0.639	0.000
C4	0.734	-0.713	0.000
C5	2.251	-0.524	0.000
H6	0.286	1.230	0.888
H7	0.286	1.230	-0.888
H8	0.419	-1.292	0.886
H9	0.419	-1.292	-0.886
H10	2.771	-1.495	0.000
H11	2.580	0.036	0.892
H12	2.580	0.036	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1852	2.6573	3.5276	4.9622	3.1884	3.1884	3.5689	3.5689	5.7062	5.3016	5.3016
C2	1.1852		1.4723	2.5007	3.8482	2.1007	2.1007	2.7330	2.7330	4.6726	4.1646	4.1646
C3	2.6573	1.4723		1.5382	2.5336	1.1042	1.1042	2.1649	2.1649	3.4972	2.7954	2.7954
C4	3.5276	2.5007	1.5382		1.5291	2.1824	2.1824	1.1039	1.1039	2.1818	2.1830	2.1830
C5	4.9622	3.8482	2.5336	1.5291		2.7791	2.7791	2.1751	2.1751	1.1016	1.1033	1.1033
H6	3.1884	2.1007	1.1042	2.1824	2.7791		1.7753	2.5248	3.0855	3.7928	2.5854	3.1386
H7	3.1884	2.1007	1.1042	2.1824	2.7791	1.7753		3.0855	2.5248	3.7928	3.1386	2.5854
H8	3.5689	2.7330	2.1649	1.1039	2.1751	2.5248	3.0855		1.7719	2.5212	2.5363	3.0973
H9	3.5689	2.7330	2.1649	1.1039	2.1751	3.0855	2.5248	1.7719		2.5212	3.0973	2.5363
H10	5.7062	4.6726	3.4972	2.1818	1.1016	3.7928	3.7928	2.5212	2.5212		1.7826	1.7826
H11	5.3016	4.1646	2.7954	2.1830	1.1033	2.5854	3.1386	2.5363	3.0973	1.7826		1.7838
H12	5.3016	4.1646	2.7954	2.1830	1.1033	3.1386	2.5854	3.0973	2.5363	1.7826	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.522	C2	C3	C4	112.313
C2	C3	H6	108.390	C2	C3	H7	108.390
C3	C4	C5	111.380	C3	C4	H8	108.935
C3	C4	H9	108.935	C4	C3	H6	110.284
C4	C3	H7	110.284	C4	C5	H10	111.021
C4	C5	H11	111.009	C4	C5	H12	111.009
C5	C4	H8	110.356	C5	C4	H9	110.356
H6	C3	H7	107.006	H8	C4	H9	106.750
H10	C5	H11	107.894	H10	C5	H12	107.894
H11	C5	H12	107.872

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)