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	hartrees
Energy at 0K	-211.382906
Energy at 298.15K	-211.390178
HF Energy	-211.382906
Nuclear repulsion energy	153.558118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3000	28.99
2	A'	3064	2943	26.71
3	A'	3049	2928	5.87
4	A'	3047	2926	15.61
5	A'	2369	2275	9.33
6	A'	1538	1477	5.10
7	A'	1523	1462	1.32
8	A'	1500	1440	2.52
9	A'	1446	1389	1.45
10	A'	1404	1349	2.95
11	A'	1322	1269	2.93
12	A'	1123	1079	3.47
13	A'	1051	1009	0.24
14	A'	962	923	1.53
15	A'	886	851	1.80
16	A'	532	511	1.04
17	A'	350	336	0.08
18	A'	167	161	6.14
19	A"	3120	2996	55.79
20	A"	3098	2975	0.19
21	A"	3080	2958	0.53
22	A"	1531	1470	7.59
23	A"	1341	1288	0.02
24	A"	1275	1225	0.05
25	A"	1144	1099	0.28
26	A"	886	851	0.12
27	A"	753	723	3.94
28	A"	393	377	0.57
29	A"	251	241	0.01
30	A"	100	96	4.20

Atom	x (Å)	y (Å)	z (Å)
N1	-2.616	0.390	0.000
C2	-1.461	0.506	0.000
C3	0.000	0.633	0.000
C4	0.720	-0.731	0.000
C5	2.243	-0.569	0.000
H6	0.296	1.218	0.880
H7	0.296	1.218	-0.880
H8	0.401	-1.303	0.879
H9	0.401	-1.303	-0.879
H10	2.737	-1.546	0.000
H11	2.586	-0.021	0.886
H12	2.586	-0.021	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1608	2.6275	3.5200	4.9526	3.1527	3.1527	3.5698	3.5698	5.6927	5.2928	5.2928
C2	1.1608		1.4667	2.5079	3.8566	2.0902	2.0902	2.7409	2.7409	4.6729	4.1761	4.1761
C3	2.6275	1.4667		1.5432	2.5447	1.0976	1.0976	2.1642	2.1642	3.4989	2.8106	2.8106
C4	3.5200	2.5079	1.5432		1.5309	2.1811	2.1811	1.0963	1.0963	2.1751	2.1836	2.1836
C5	4.9526	3.8566	2.5447	1.5309		2.7860	2.7860	2.1687	2.1687	1.0951	1.0967	1.0967
H6	3.1527	2.0902	1.0976	2.1811	2.7860		1.7608	2.5238	3.0766	3.7920	2.6041	3.1467
H7	3.1527	2.0902	1.0976	2.1811	2.7860	1.7608		3.0766	2.5238	3.7920	3.1467	2.6041
H8	3.5698	2.7409	2.1642	1.0963	2.1687	2.5238	3.0766		1.7581	2.5078	2.5330	3.0873
H9	3.5698	2.7409	2.1642	1.0963	2.1687	3.0766	2.5238	1.7581		2.5078	3.0873	2.5330
H10	5.6927	4.6729	3.4989	2.1751	1.0951	3.7920	3.7920	2.5078	2.5078		1.7701	1.7701
H11	5.2928	4.1761	2.8106	2.1836	1.0967	2.6041	3.1467	2.5330	3.0873	1.7701		1.7720
H12	5.2928	4.1761	2.8106	2.1836	1.0967	3.1467	2.6041	3.0873	2.5330	1.7701	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.275	C2	C3	C4	112.835
C2	C3	H6	108.342	C2	C3	H7	108.342
C3	C4	C5	111.747	C3	C4	H8	108.984
C3	C4	H9	108.984	C4	C3	H6	110.220
C4	C3	H7	110.220	C4	C5	H10	110.758
C4	C5	H11	111.341	C4	C5	H12	111.341
C5	C4	H8	110.182	C5	C4	H9	110.182
H6	C3	H7	106.667	H8	C4	H9	106.616
H10	C5	H11	107.727	H10	C5	H12	107.727
H11	C5	H12	107.780

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.473
2	C	0.347
3	C	-0.334
4	C	-0.257
5	C	-0.447
6	H	0.191
7	H	0.191
8	H	0.162
9	H	0.162
10	H	0.159
11	H	0.150
12	H	0.150

	x	y	z	Total
	4.050	0.046	0.000	4.050
CHELPG
AIM
ESP

	x	y	z
x	8.867	-0.267	0.000
y	-0.267	5.631	0.000
z	0.000	0.000	5.324

<r²>	160.207
(<r²>)^1/2	12.657

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)