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	hartrees
Energy at 0K	-211.218283
Energy at 298.15K	-211.225628
HF Energy	-211.218283
Nuclear repulsion energy	153.788471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	22.00
2	A'	3098	3098	21.08
3	A'	3085	3085	0.19
4	A'	3074	3074	18.97
5	A'	2379	2379	10.34
6	A'	1557	1557	11.74
7	A'	1546	1546	2.81
8	A'	1525	1525	5.19
9	A'	1469	1469	6.90
10	A'	1419	1419	3.09
11	A'	1355	1355	0.88
12	A'	1151	1151	6.37
13	A'	1089	1089	0.01
14	A'	993	993	3.44
15	A'	907	907	3.22
16	A'	541	541	1.91
17	A'	360	360	0.02
18	A'	171	171	5.19
19	A"	3161	3161	44.53
20	A"	3141	3141	0.01
21	A"	3123	3123	0.14
22	A"	1547	1547	11.98
23	A"	1352	1352	0.04
24	A"	1298	1298	0.01
25	A"	1174	1174	0.35
26	A"	913	913	0.38
27	A"	778	778	5.17
28	A"	389	389	0.01
29	A"	240	240	0.00
30	A"	101	101	4.12

Atom	x (Å)	y (Å)	z (Å)
N1	-2.615	0.372	0.000
C2	-1.457	0.498	0.000
C3	0.000	0.631	0.000
C4	0.720	-0.732	0.000
C5	2.238	-0.549	0.000
H6	0.303	1.209	0.880
H7	0.303	1.209	-0.880
H8	0.406	-1.303	0.879
H9	0.406	-1.303	-0.879
H10	2.749	-1.515	0.000
H11	2.566	0.005	0.885
H12	2.566	0.005	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1654	2.6281	3.5131	4.9403	3.1610	3.1610	3.5648	3.5648	5.6864	5.2695	5.2695
C2	1.1654		1.4628	2.5002	3.8407	2.0920	2.0920	2.7366	2.7366	4.6627	4.1487	4.1487
C3	2.6281	1.4628		1.5410	2.5301	1.0961	1.0961	2.1631	2.1631	3.4870	2.7858	2.7858
C4	3.5131	2.5002	1.5410		1.5295	2.1719	2.1719	1.0948	1.0948	2.1749	2.1764	2.1764
C5	4.9403	3.8407	2.5301	1.5295		2.7591	2.7591	2.1682	2.1682	1.0925	1.0948	1.0948
H6	3.1610	2.0920	1.0961	2.1719	2.7591		1.7604	2.5149	3.0694	3.7655	2.5637	3.1129
H7	3.1610	2.0920	1.0961	2.1719	2.7591	1.7604		3.0694	2.5149	3.7655	3.1129	2.5637
H8	3.5648	2.7366	2.1631	1.0948	2.1682	2.5149	3.0694		1.7589	2.5116	2.5259	3.0814
H9	3.5648	2.7366	2.1631	1.0948	2.1682	3.0694	2.5149	1.7589		2.5116	3.0814	2.5259
H10	5.6864	4.6627	3.4870	2.1749	1.0925	3.7655	3.7655	2.5116	2.5116		1.7687	1.7687
H11	5.2695	4.1487	2.7858	2.1764	1.0948	2.5637	3.1129	2.5259	3.0814	1.7687		1.7708
H12	5.2695	4.1487	2.7858	2.1764	1.0948	3.1129	2.5637	3.0814	2.5259	1.7687	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.962	C2	C3	C4	112.658
C2	C3	H6	108.839	C2	C3	H7	108.839
C3	C4	C5	110.976	C3	C4	H8	109.124
C3	C4	H9	109.124	C4	C3	H6	109.740
C4	C3	H7	109.740	C4	C5	H10	110.988
C4	C5	H11	110.972	C4	C5	H12	110.972
C5	C4	H8	110.317	C5	C4	H9	110.317
H6	C3	H7	106.849	H8	C4	H9	106.883
H10	C5	H11	107.916	H10	C5	H12	107.916
H11	C5	H12	107.941

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/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	-0.268
2	C	0.090
3	C	-0.320
4	C	-0.287
5	C	-0.444
6	H	0.206
7	H	0.206
8	H	0.173
9	H	0.173
10	H	0.165
11	H	0.153
12	H	0.153

	x	y	z	Total
	4.092	0.089	0.000	4.093
CHELPG
AIM
ESP

	x	y	z
x	8.576	-0.168	0.000
y	-0.168	5.448	0.000
z	0.000	0.000	5.213

<r²>	159.681
(<r²>)^1/2	12.637

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)