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	hartrees
Energy at 0K	-210.852107
Energy at 298.15K	-210.859375
HF Energy	-210.063775
Nuclear repulsion energy	154.159563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3002	30.35
2	A'	3091	2950	23.50
3	A'	3082	2941	3.16
4	A'	3062	2923	21.59
5	A'	2362	2254	1.64
6	A'	1534	1464	6.29
7	A'	1520	1450	1.00
8	A'	1505	1436	2.75
9	A'	1453	1387	1.68
10	A'	1433	1368	1.80
11	A'	1334	1273	2.58
12	A'	1141	1089	0.96
13	A'	1075	1026	0.10
14	A'	969	925	2.02
15	A'	895	854	1.65
16	A'	527	503	0.64
17	A'	348	332	0.09
18	A'	163	156	6.17
19	A"	3147	3003	50.08
20	A"	3131	2988	5.34
21	A"	3114	2972	0.15
22	A"	1525	1456	6.82
23	A"	1350	1288	0.14
24	A"	1286	1227	0.02
25	A"	1153	1100	0.01
26	A"	895	854	0.11
27	A"	757	723	1.32
28	A"	371	355	0.39
29	A"	236	225	0.00
30	A"	95	90	4.20

Atom	x (Å)	y (Å)	z (Å)
N1	-2.608	0.345	0.000
C2	-1.461	0.489	0.000
C3	0.000	0.637	0.000
C4	0.722	-0.717	0.000
C5	2.239	-0.541	0.000
H6	0.284	1.218	0.881
H7	0.284	1.218	-0.881
H8	0.408	-1.285	0.878
H9	0.408	-1.285	-0.878
H10	2.742	-1.509	0.000
H11	2.568	0.010	0.885
H12	2.568	0.010	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1562	2.6247	3.4956	4.9272	3.1466	3.1466	3.5398	3.5398	5.6622	5.2619	5.2619
C2	1.1562		1.4687	2.4943	3.8406	2.0859	2.0859	2.7234	2.7234	4.6539	4.1528	4.1528
C3	2.6247	1.4687		1.5344	2.5297	1.0925	1.0925	2.1528	2.1528	3.4819	2.7874	2.7874
C4	3.4956	2.4943	1.5344		1.5265	2.1706	2.1706	1.0924	1.0924	2.1694	2.1717	2.1717
C5	4.9272	3.8406	2.5297	1.5265		2.7735	2.7735	2.1622	2.1622	1.0912	1.0929	1.0929
H6	3.1466	2.0859	1.0925	2.1706	2.7735		1.7613	2.5067	3.0623	3.7758	2.5842	3.1296
H7	3.1466	2.0859	1.0925	2.1706	2.7735	1.7613		3.0623	2.5067	3.7758	3.1296	2.5842
H8	3.5398	2.7234	2.1528	1.0924	2.1622	2.5067	3.0623		1.7566	2.5031	2.5180	3.0739
H9	3.5398	2.7234	2.1528	1.0924	2.1622	3.0623	2.5067	1.7566		2.5031	3.0739	2.5180
H10	5.6622	4.6539	3.4819	2.1694	1.0912	3.7758	3.7758	2.5031	2.5031		1.7665	1.7665
H11	5.2619	4.1528	2.7874	2.1717	1.0929	2.5842	3.1296	2.5180	3.0739	1.7665		1.7694
H12	5.2619	4.1528	2.7874	2.1717	1.0929	3.1296	2.5842	3.0739	2.5180	1.7665	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.596	C2	C3	C4	112.303
C2	C3	H6	108.164	C2	C3	H7	108.164
C3	C4	C5	111.473	C3	C4	H8	108.916
C3	C4	H9	108.916	C4	C3	H6	110.309
C4	C3	H7	110.309	C4	C5	H10	110.848
C4	C5	H11	110.928	C4	C5	H12	110.928
C5	C4	H8	110.196	C5	C4	H9	110.196
H6	C3	H7	107.431	H8	C4	H9	107.025
H10	C5	H11	107.961	H10	C5	H12	107.961
H11	C5	H12	108.090

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)