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	hartrees
Energy at 0K	-210.978247
Energy at 298.15K	-210.971312
HF Energy	-209.997161
Nuclear repulsion energy	154.528482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3266	42.42
2	A'	3222	3222	19.58
3	A'	3211	3211	10.30
4	A'	3187	3187	29.89
5	A'	2618	2618	18.27
6	A'	1644	1644	4.20
7	A'	1628	1628	0.86
8	A'	1612	1612	2.77
9	A'	1558	1558	1.22
10	A'	1528	1528	2.39
11	A'	1425	1425	3.64
12	A'	1208	1208	2.80
13	A'	1113	1113	0.06
14	A'	1007	1007	5.15
15	A'	942	942	2.67
16	A'	579	579	1.47
17	A'	373	373	0.41
18	A'	182	182	8.09
19	A"	3276	3276	55.23
20	A"	3256	3256	19.14
21	A"	3238	3238	1.32
22	A"	1634	1634	6.81
23	A"	1444	1444	0.05
24	A"	1373	1373	0.07
25	A"	1236	1236	0.07
26	A"	945	945	0.03
27	A"	796	796	2.73
28	A"	432	432	1.72
29	A"	260	260	0.01
30	A"	108	108	5.01

Atom	x (Å)	y (Å)	z (Å)
N1	-2.596	0.373	0.000
C2	-1.468	0.497	0.000
C3	0.000	0.636	0.000
C4	0.717	-0.723	0.000
C5	2.238	-0.560	0.000
H6	0.281	1.218	0.875
H7	0.281	1.218	-0.875
H8	0.403	-1.291	0.873
H9	0.403	-1.291	-0.873
H10	2.729	-1.530	0.000
H11	2.577	-0.016	0.880
H12	2.577	-0.016	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1346	2.6090	3.4895	4.9225	3.1228	3.1228	3.5386	3.5386	5.6544	5.2618	5.2618
C2	1.1346		1.4744	2.5026	3.8532	2.0837	2.0837	2.7310	2.7310	4.6606	4.1715	4.1715
C3	2.6090	1.4744		1.5373	2.5374	1.0870	1.0870	2.1541	2.1541	3.4844	2.8006	2.8006
C4	3.4895	2.5026	1.5373		1.5293	2.1733	2.1733	1.0877	1.0877	2.1675	2.1761	2.1761
C5	4.9225	3.8532	2.5374	1.5293		2.7847	2.7847	2.1595	2.1595	1.0874	1.0889	1.0889
H6	3.1228	2.0837	1.0870	2.1733	2.7847		1.7495	2.5120	3.0600	3.7827	2.6072	3.1427
H7	3.1228	2.0837	1.0870	2.1733	2.7847	1.7495		3.0600	2.5120	3.7827	3.1427	2.6072
H8	3.5386	2.7310	2.1541	1.0877	2.1595	2.5120	3.0600		1.7454	2.4959	2.5210	3.0704
H9	3.5386	2.7310	2.1541	1.0877	2.1595	3.0600	2.5120	1.7454		2.4959	3.0704	2.5210
H10	5.6544	4.6606	3.4844	2.1675	1.0874	3.7827	3.7827	2.4959	2.4959		1.7577	1.7577
H11	5.2618	4.1715	2.8006	2.1761	1.0889	2.6072	3.1427	2.5210	3.0704	1.7577		1.7601
H12	5.2618	4.1715	2.8006	2.1761	1.0889	3.1427	2.6072	3.0704	2.5210	1.7577	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.156	C2	C3	C4	112.375
C2	C3	H6	107.916	C2	C3	H7	107.916
C3	C4	C5	111.671	C3	C4	H8	109.092
C3	C4	H9	109.092	C4	C3	H6	110.637
C4	C3	H7	110.637	C4	C5	H10	110.722
C4	C5	H11	111.324	C4	C5	H12	111.324
C5	C4	H8	110.072	C5	C4	H9	110.072
H6	C3	H7	107.160	H8	C4	H9	106.708
H10	C5	H11	107.732	H10	C5	H12	107.732
H11	C5	H12	107.844

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)