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	hartrees
Energy at 0K	-208.766306
Energy at 298.15K	-208.773286
HF Energy	-208.766306
Nuclear repulsion energy	150.981715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3109	0.87
2	A'	3353	2992	1.45
3	A'	3323	2965	0.39
4	A'	3315	2958	1.51
5	A'	2390	2133	9.13
6	A'	1693	1511	3.12
7	A'	1666	1487	1.31
8	A'	1631	1455	2.52
9	A'	1579	1410	0.26
10	A'	1510	1348	2.53
11	A'	1403	1252	4.98
12	A'	1203	1073	3.58
13	A'	1127	1006	0.07
14	A'	1000	893	1.84
15	A'	934	833	1.69
16	A'	529	472	1.10
17	A'	355	317	0.11
18	A'	169	151	3.29
19	A"	3485	3110	2.12
20	A"	3458	3086	0.14
21	A"	3422	3053	0.50
22	A"	1686	1505	4.77
23	A"	1418	1266	0.04
24	A"	1357	1211	0.16
25	A"	1213	1083	0.46
26	A"	949	847	0.18
27	A"	796	711	7.01
28	A"	376	335	0.28
29	A"	236	211	0.02
30	A"	92	83	2.43

Atom	x (Å)	y (Å)	z (Å)
N1	-2.680	0.342	0.000
C2	-1.493	0.485	0.000
C3	0.000	0.650	0.000
C4	0.748	-0.729	0.000
C5	2.291	-0.536	0.000
H6	0.290	1.236	0.893
H7	0.290	1.236	-0.893
H8	0.441	-1.304	0.891
H9	0.441	-1.304	-0.891
H10	2.794	-1.515	0.000
H11	2.614	0.020	0.893
H12	2.614	0.020	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1957	2.6975	3.5914	5.0476	3.2273	3.2273	3.6392	3.6392	5.7803	5.3784	5.3784
C2	1.1957		1.5018	2.5482	3.9187	2.1307	2.1307	2.7805	2.7805	4.7300	4.2283	4.2283
C3	2.6975	1.5018		1.5686	2.5795	1.1073	1.1073	2.1918	2.1918	3.5344	2.8332	2.8332
C4	3.5914	2.5482	1.5686		1.5547	2.2071	2.2071	1.1036	1.1036	2.1917	2.2003	2.2003
C5	5.0476	3.9187	2.5795	1.5547		2.8187	2.8187	2.1917	2.1917	1.1006	1.1007	1.1007
H6	3.2273	2.1307	1.1073	2.2071	2.8187		1.7864	2.5448	3.1078	3.8263	2.6234	3.1737
H7	3.2273	2.1307	1.1073	2.2071	2.8187	1.7864		3.1078	2.5448	3.8263	3.1737	2.6234
H8	3.6392	2.7805	2.1918	1.1036	2.1917	2.5448	3.1078		1.7815	2.5245	2.5446	3.1075
H9	3.6392	2.7805	2.1918	1.1036	2.1917	3.1078	2.5448	1.7815		2.5245	3.1075	2.5446
H10	5.7803	4.7300	3.5344	2.1917	1.1006	3.8263	3.8263	2.5245	2.5245		1.7852	1.7852
H11	5.3784	4.2283	2.8332	2.2003	1.1007	2.6234	3.1737	2.5446	3.1075	1.7852		1.7859
H12	5.3784	4.2283	2.8332	2.2003	1.1007	3.1737	2.6234	3.1075	2.5446	1.7852	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.480	C2	C3	C4	112.165
C2	C3	H6	108.558	C2	C3	H7	108.558
C3	C4	C5	111.357	C3	C4	H8	108.977
C3	C4	H9	108.977	C4	C3	H6	109.944
C4	C3	H7	109.944	C4	C5	H10	110.081
C4	C5	H11	110.745	C4	C5	H12	110.745
C5	C4	H8	109.904	C5	C4	H9	109.904
H6	C3	H7	107.545	H8	C4	H9	107.638
H10	C5	H11	108.383	H10	C5	H12	108.383
H11	C5	H12	108.428

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/STO-3G

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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Number	Element	Mulliken
1	N	-0.192
2	C	0.061
3	C	-0.135
4	C	-0.121
5	C	-0.218
6	H	0.104
7	H	0.104
8	H	0.083
9	H	0.083
10	H	0.081
11	H	0.076
12	H	0.076

	x	y	z	Total
	3.234	0.134	0.000	3.237
CHELPG
AIM
ESP

	x	y	z
x	5.193	-0.069	0.000
y	-0.069	2.867	0.000
z	0.000	0.000	2.736

<r²>	163.439
(<r²>)^1/2	12.784

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)