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	hartrees
Energy at 0K	-211.291460
Energy at 298.15K	-211.298768
HF Energy	-211.291460
Nuclear repulsion energy	154.108611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2999	21.53
2	A'	3094	2946	20.09
3	A'	3084	2937	0.75
4	A'	3064	2918	20.96
5	A'	2420	2305	14.93
6	A'	1516	1443	9.01
7	A'	1504	1432	1.79
8	A'	1480	1409	4.17
9	A'	1426	1358	4.20
10	A'	1397	1330	2.28
11	A'	1308	1245	1.18
12	A'	1126	1073	3.30
13	A'	1071	1020	0.12
14	A'	974	928	2.39
15	A'	894	851	2.22
16	A'	541	515	1.17
17	A'	354	337	0.05
18	A'	170	162	6.45
19	A"	3152	3001	38.80
20	A"	3138	2988	2.71
21	A"	3122	2972	0.15
22	A"	1506	1434	10.46
23	A"	1330	1267	0.06
24	A"	1266	1205	0.07
25	A"	1136	1082	0.14
26	A"	882	840	0.17
27	A"	754	718	3.05
28	A"	396	377	0.21
29	A"	244	232	0.00
30	A"	102	97	4.61

Atom	x (Å)	y (Å)	z (Å)
N1	-2.609	0.356	0.000
C2	-1.460	0.486	0.000
C3	0.000	0.632	0.000
C4	0.722	-0.723	0.000
C5	2.237	-0.538	0.000
H6	0.283	1.216	0.882
H7	0.283	1.216	-0.882
H8	0.409	-1.295	0.879
H9	0.409	-1.295	-0.879
H10	2.749	-1.504	0.000
H11	2.566	0.016	0.885
H12	2.566	0.016	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1561	2.6234	3.5019	4.9281	3.1436	3.1436	3.5506	3.5506	5.6714	5.2610	5.2610
C2	1.1561		1.4674	2.4954	3.8368	2.0857	2.0857	2.7275	2.7275	4.6557	4.1491	4.1491
C3	2.6234	1.4674		1.5356	2.5247	1.0952	1.0952	2.1568	2.1568	3.4808	2.7833	2.7833
C4	3.5019	2.4954	1.5356		1.5262	2.1754	2.1754	1.0945	1.0945	2.1714	2.1745	2.1745
C5	4.9281	3.8368	2.5247	1.5262		2.7701	2.7701	2.1653	2.1653	1.0927	1.0947	1.0947
H6	3.1436	2.0857	1.0952	2.1754	2.7701		1.7634	2.5143	3.0696	3.7755	2.5790	3.1262
H7	3.1436	2.0857	1.0952	2.1754	2.7701	1.7634		3.0696	2.5143	3.7755	3.1262	2.5790
H8	3.5506	2.7275	2.1568	1.0945	2.1653	2.5143	3.0696		1.7584	2.5082	2.5240	3.0795
H9	3.5506	2.7275	2.1568	1.0945	2.1653	3.0696	2.5143	1.7584		2.5082	3.0795	2.5240
H10	5.6714	4.6557	3.4808	2.1714	1.0927	3.7755	3.7755	2.5082	2.5082		1.7681	1.7681
H11	5.2610	4.1491	2.7833	2.1745	1.0947	2.5790	3.1262	2.5240	3.0795	1.7681		1.7704
H12	5.2610	4.1491	2.7833	2.1745	1.0947	3.1262	2.5790	3.0795	2.5240	1.7681	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.229	C2	C3	C4	112.378
C2	C3	H6	108.078	C2	C3	H7	108.078
C3	C4	C5	111.094	C3	C4	H8	109.031
C3	C4	H9	109.031	C4	C3	H6	110.446
C4	C3	H7	110.446	C4	C5	H10	110.937
C4	C5	H11	111.062	C4	C5	H12	111.062
C5	C4	H8	110.342	C5	C4	H9	110.342
H6	C3	H7	107.234	H8	C4	H9	106.894
H10	C5	H11	107.859	H10	C5	H12	107.859
H11	C5	H12	107.918

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/6-31+G**

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	-0.469
2	C	0.090
3	C	-0.104
4	C	-0.239
5	C	-0.529
6	H	0.202
7	H	0.202
8	H	0.178
9	H	0.178
10	H	0.171
11	H	0.160
12	H	0.160

	x	y	z	Total
	4.235	0.089	0.000	4.236
CHELPG
AIM
ESP

	x	y	z
x	9.705	-0.168	0.000
y	-0.168	6.363	0.000
z	0.000	0.000	5.980

<r²>	159.428
(<r²>)^1/2	12.626

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)