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	hartrees
Energy at 0K	-211.399955
Energy at 298.15K	-211.407261
HF Energy	-211.399955
Nuclear repulsion energy	154.781208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3005	23.08
2	A'	3073	2948	20.92
3	A'	3059	2935	0.44
4	A'	3052	2927	18.38
5	A'	2384	2287	14.27
6	A'	1509	1448	8.81
7	A'	1495	1434	1.36
8	A'	1469	1409	3.97
9	A'	1420	1362	3.02
10	A'	1389	1333	2.49
11	A'	1305	1252	1.33
12	A'	1123	1077	2.95
13	A'	1065	1022	0.28
14	A'	973	933	1.49
15	A'	890	854	2.00
16	A'	541	519	0.80
17	A'	348	334	0.06
18	A'	166	159	6.27
19	A"	3129	3002	40.78
20	A"	3109	2982	0.19
21	A"	3091	2965	0.13
22	A"	1502	1440	8.52
23	A"	1331	1277	0.01
24	A"	1262	1211	0.01
25	A"	1130	1084	0.17
26	A"	875	840	0.18
27	A"	745	715	4.45
28	A"	393	377	0.41
29	A"	248	238	0.02
30	A"	98	94	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-2.592	0.389	0.000
C2	-1.449	0.503	0.000
C3	0.000	0.627	0.000
C4	0.713	-0.726	0.000
C5	2.224	-0.566	0.000
H6	0.291	1.210	0.877
H7	0.291	1.210	-0.877
H8	0.394	-1.295	0.874
H9	0.394	-1.295	-0.874
H10	2.718	-1.537	0.000
H11	2.565	-0.020	0.881
H12	2.565	-0.020	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1489	2.6032	3.4887	4.9099	3.1232	3.1232	3.5381	3.5381	5.6488	5.2477	5.2477
C2	1.1489		1.4544	2.4872	3.8252	2.0727	2.0727	2.7189	2.7189	4.6394	4.1425	4.1425
C3	2.6032	1.4544		1.5303	2.5239	1.0923	1.0923	2.1485	2.1485	3.4745	2.7882	2.7882
C4	3.4887	2.4872	1.5303		1.5191	2.1676	2.1676	1.0908	1.0908	2.1624	2.1686	2.1686
C5	4.9099	3.8252	2.5239	1.5191		2.7680	2.7680	2.1553	2.1553	1.0894	1.0911	1.0911
H6	3.1232	2.0727	1.0923	2.1676	2.7680		1.7537	2.5078	3.0586	3.7694	2.5858	3.1269
H7	3.1232	2.0727	1.0923	2.1676	2.7680	1.7537		3.0586	2.5078	3.7694	3.1269	2.5858
H8	3.5381	2.7189	2.1485	1.0908	2.1553	2.5078	3.0586		1.7483	2.4949	2.5176	3.0692
H9	3.5381	2.7189	2.1485	1.0908	2.1553	3.0586	2.5078	1.7483		2.4949	3.0692	2.5176
H10	5.6488	4.6394	3.4745	2.1624	1.0894	3.7694	3.7694	2.4949	2.4949		1.7607	1.7607
H11	5.2477	4.1425	2.7882	2.1686	1.0911	2.5858	3.1269	2.5176	3.0692	1.7607		1.7627
H12	5.2477	4.1425	2.7882	2.1686	1.0911	3.1269	2.5858	3.0692	2.5176	1.7607	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.254	C2	C3	C4	112.859
C2	C3	H6	108.112	C2	C3	H7	108.112
C3	C4	C5	111.719	C3	C4	H8	108.959
C3	C4	H9	108.959	C4	C3	H6	110.373
C4	C3	H7	110.373	C4	C5	H10	110.913
C4	C5	H11	111.311	C4	C5	H12	111.311
C5	C4	H8	110.263	C5	C4	H9	110.263
H6	C3	H7	106.789	H8	C4	H9	106.526
H10	C5	H11	107.692	H10	C5	H12	107.692
H11	C5	H12	107.752

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.079
2	C	-0.087
3	C	-0.125
4	C	-0.137
5	C	-0.267
6	H	0.114
7	H	0.114
8	H	0.099
9	H	0.099
10	H	0.098
11	H	0.086
12	H	0.086

	x	y	z	Total
	4.204	0.021	0.000	4.204
CHELPG
AIM
ESP

	x	y	z
x	9.823	-0.353	0.000
y	-0.353	6.547	0.000
z	0.000	0.000	6.069

<r²>	158.094
(<r²>)^1/2	12.574

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)