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	hartrees
Energy at 0K	-211.401020
Energy at 298.15K	-211.408275
HF Energy	-211.401020
Nuclear repulsion energy	153.515985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3003	29.05
2	A'	3056	2947	26.73
3	A'	3043	2934	1.54
4	A'	3036	2927	23.95
5	A'	2353	2269	15.04
6	A'	1513	1459	8.01
7	A'	1500	1446	1.82
8	A'	1476	1423	3.65
9	A'	1425	1374	2.69
10	A'	1387	1338	2.70
11	A'	1306	1259	2.30
12	A'	1113	1073	3.05
13	A'	1044	1006	0.44
14	A'	955	921	1.70
15	A'	880	848	1.92
16	A'	527	508	1.17
17	A'	348	336	0.02
18	A'	166	160	6.61
19	A"	3111	3000	52.78
20	A"	3092	2981	0.28
21	A"	3076	2966	0.25
22	A"	1507	1453	9.71
23	A"	1328	1280	0.06
24	A"	1260	1215	0.04
25	A"	1130	1089	0.09
26	A"	877	846	0.19
27	A"	748	721	3.35
28	A"	385	371	0.29
29	A"	249	240	0.01
30	A"	99	95	4.67

Atom	x (Å)	y (Å)	z (Å)
N1	-2.617	0.395	0.000
C2	-1.461	0.507	0.000
C3	0.000	0.632	0.000
C4	0.721	-0.733	0.000
C5	2.244	-0.571	0.000
H6	0.292	1.217	0.881
H7	0.292	1.217	-0.881
H8	0.402	-1.305	0.879
H9	0.402	-1.305	-0.879
H10	2.738	-1.548	0.000
H11	2.587	-0.024	0.886
H12	2.587	-0.024	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1616	2.6282	3.5240	4.9564	3.1490	3.1490	3.5747	3.5747	5.6968	5.2962	5.2962
C2	1.1616		1.4666	2.5101	3.8588	2.0865	2.0865	2.7434	2.7434	4.6748	4.1782	4.1782
C3	2.6282	1.4666		1.5436	2.5458	1.0970	1.0970	2.1640	2.1640	3.4993	2.8122	2.8122
C4	3.5240	2.5101	1.5436		1.5316	2.1821	2.1821	1.0957	1.0957	2.1751	2.1842	2.1842
C5	4.9564	3.8588	2.5458	1.5316		2.7893	2.7893	2.1687	2.1687	1.0945	1.0962	1.0962
H6	3.1490	2.0865	1.0970	2.1821	2.7893		1.7617	2.5235	3.0765	3.7945	2.6090	3.1509
H7	3.1490	2.0865	1.0970	2.1821	2.7893	1.7617		3.0765	2.5235	3.7945	3.1509	2.6090
H8	3.5747	2.7434	2.1640	1.0957	2.1687	2.5235	3.0765		1.7579	2.5075	2.5327	3.0870
H9	3.5747	2.7434	2.1640	1.0957	2.1687	3.0765	2.5235	1.7579		2.5075	3.0870	2.5327
H10	5.6968	4.6748	3.4993	2.1751	1.0945	3.7945	3.7945	2.5075	2.5075		1.7688	1.7688
H11	5.2962	4.1782	2.8122	2.1842	1.0962	2.6090	3.1509	2.5327	3.0870	1.7688		1.7717
H12	5.2962	4.1782	2.8122	2.1842	1.0962	3.1509	2.6090	3.0870	2.5327	1.7688	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.340	C2	C3	C4	112.970
C2	C3	H6	108.096	C2	C3	H7	108.096
C3	C4	C5	111.758	C3	C4	H8	108.968
C3	C4	H9	108.968	C4	C3	H6	110.312
C4	C3	H7	110.312	C4	C5	H10	110.740
C4	C5	H11	111.365	C4	C5	H12	111.365
C5	C4	H8	110.165	C5	C4	H9	110.165
H6	C3	H7	106.830	H8	C4	H9	106.673
H10	C5	H11	107.688	H10	C5	H12	107.688
H11	C5	H12	107.826

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/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	-0.513
2	C	0.124
3	C	-0.073
4	C	-0.155
5	C	-0.529
6	H	0.184
7	H	0.184
8	H	0.161
9	H	0.161
10	H	0.157
11	H	0.150
12	H	0.150

	x	y	z	Total
	4.318	0.030	0.000	4.318
CHELPG
AIM
ESP

	x	y	z
x	10.058	-0.274	0.000
y	-0.274	6.508	0.000
z	0.000	0.000	6.052

<r²>	161.052
(<r²>)^1/2	12.691

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)