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	hartrees
Energy at 0K	-210.762458
Energy at 298.15K	-210.769765
HF Energy	-210.006479
Nuclear repulsion energy	153.857713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3008	26.82
2	A'	3136	2941	26.21
3	A'	3128	2933	0.07
4	A'	3116	2922	19.27
5	A'	2385	2236	0.85
6	A'	1570	1472	3.99
7	A'	1555	1458	0.99
8	A'	1537	1441	2.16
9	A'	1480	1388	1.26
10	A'	1450	1359	1.70
11	A'	1351	1266	2.88
12	A'	1154	1082	1.57
13	A'	1094	1025	0.02
14	A'	985	924	2.21
15	A'	907	850	1.71
16	A'	527	494	0.73
17	A'	352	330	0.09
18	A'	166	156	6.28
19	A"	3203	3003	52.04
20	A"	3186	2987	0.96
21	A"	3170	2972	0.02
22	A"	1561	1464	6.25
23	A"	1371	1285	0.05
24	A"	1306	1224	0.06
25	A"	1169	1096	0.03
26	A"	902	846	0.10
27	A"	760	713	2.20
28	A"	376	352	0.72
29	A"	248	233	0.00
30	A"	100	94	4.04

Atom	x (Å)	y (Å)	z (Å)
N1	-2.621	0.347	0.000
C2	-1.465	0.483	0.000
C3	0.000	0.635	0.000
C4	0.728	-0.716	0.000
C5	2.245	-0.538	0.000
H6	0.283	1.219	0.878
H7	0.283	1.219	-0.878
H8	0.417	-1.288	0.876
H9	0.417	-1.288	-0.876
H10	2.748	-1.504	0.000
H11	2.574	0.012	0.882
H12	2.574	0.012	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1642	2.6365	3.5140	4.9452	3.1564	3.1564	3.5592	3.5592	5.6787	5.2795	5.2795
C2	1.1642		1.4724	2.4994	3.8470	2.0895	2.0895	2.7281	2.7281	4.6574	4.1602	4.1602
C3	2.6365	1.4724		1.5351	2.5326	1.0916	1.0916	2.1535	2.1535	3.4822	2.7911	2.7911
C4	3.5140	2.4994	1.5351		1.5266	2.1709	2.1709	1.0912	1.0912	2.1675	2.1714	2.1714
C5	4.9452	3.8470	2.5326	1.5266		2.7756	2.7756	2.1609	2.1609	1.0893	1.0909	1.0909
H6	3.1564	2.0895	1.0916	2.1709	2.7756		1.7559	2.5098	3.0619	3.7760	2.5888	3.1306
H7	3.1564	2.0895	1.0916	2.1709	2.7756	1.7559		3.0619	2.5098	3.7760	3.1306	2.5888
H8	3.5592	2.7281	2.1535	1.0912	2.1609	2.5098	3.0619		1.7519	2.4993	2.5183	3.0715
H9	3.5592	2.7281	2.1535	1.0912	2.1609	3.0619	2.5098	1.7519		2.4993	3.0715	2.5183
H10	5.6787	4.6574	3.4822	2.1675	1.0893	3.7760	3.7760	2.4993	2.4993		1.7632	1.7632
H11	5.2795	4.1602	2.7911	2.1714	1.0909	2.5888	3.1306	2.5183	3.0715	1.7632		1.7648
H12	5.2795	4.1602	2.7911	2.1714	1.0909	3.1306	2.5888	3.0715	2.5183	1.7632	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.227	C2	C3	C4	112.404
C2	C3	H6	108.249	C2	C3	H7	108.249
C3	C4	C5	111.622	C3	C4	H8	108.994
C3	C4	H9	108.994	C4	C3	H6	110.338
C4	C3	H7	110.338	C4	C5	H10	110.799
C4	C5	H11	111.014	C4	C5	H12	111.014
C5	C4	H8	110.159	C5	C4	H9	110.159
H6	C3	H7	107.085	H8	C4	H9	106.781
H10	C5	H11	107.951	H10	C5	H12	107.951
H11	C5	H12	107.982

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)