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	hartrees
Energy at 0K	-211.361167
Energy at 298.15K	-211.368332
HF Energy	-211.361167
Nuclear repulsion energy	153.124612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	3013	29.55
2	A'	2972	2964	27.05
3	A'	2957	2948	18.91
4	A'	2953	2944	2.61
5	A'	2256	2250	9.66
6	A'	1477	1472	6.41
7	A'	1462	1458	1.21
8	A'	1437	1433	2.86
9	A'	1386	1382	1.29
10	A'	1340	1336	3.13
11	A'	1274	1270	2.22
12	A'	1079	1076	2.49
13	A'	998	995	0.79
14	A'	922	919	0.91
15	A'	851	848	1.66
16	A'	513	511	0.87
17	A'	339	338	0.01
18	A'	162	161	5.63
19	A"	3018	3009	53.30
20	A"	2995	2986	0.01
21	A"	2975	2966	0.91
22	A"	1469	1465	6.91
23	A"	1295	1291	0.02
24	A"	1229	1226	0.04
25	A"	1102	1099	0.07
26	A"	857	855	0.19
27	A"	731	729	3.37
28	A"	371	370	0.22
29	A"	242	242	0.02
30	A"	95	95	4.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.619	0.420	0.000
C2	-1.462	0.524	0.000
C3	0.000	0.634	0.000
C4	0.717	-0.742	0.000
C5	2.248	-0.594	0.000
H6	0.302	1.217	0.881
H7	0.302	1.217	-0.881
H8	0.392	-1.312	0.880
H9	0.392	-1.312	-0.880
H10	2.733	-1.576	0.000
H11	2.597	-0.049	0.887
H12	2.597	-0.049	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1622	2.6281	3.5332	4.9712	3.1544	3.1544	3.5837	3.5837	5.7126	5.3118	5.3118
C2	1.1622		1.4659	2.5201	3.8738	2.0906	2.0906	2.7535	2.7535	4.6913	4.1936	4.1936
C3	2.6281	1.4659		1.5519	2.5608	1.0996	1.0996	2.1713	2.1713	3.5150	2.8278	2.8278
C4	3.5332	2.5201	1.5519		1.5374	2.1886	2.1886	1.0974	1.0974	2.1816	2.1910	2.1910
C5	4.9712	3.8738	2.5608	1.5374		2.7999	2.7999	2.1754	2.1754	1.0963	1.0980	1.0980
H6	3.1544	2.0906	1.0996	2.1886	2.7999		1.7629	2.5311	3.0836	3.8066	2.6206	3.1615
H7	3.1544	2.0906	1.0996	2.1886	2.7999	1.7629		3.0836	2.5311	3.8066	3.1615	2.6206
H8	3.5837	2.7535	2.1713	1.0974	2.1754	2.5311	3.0836		1.7595	2.5147	2.5409	3.0948
H9	3.5837	2.7535	2.1713	1.0974	2.1754	3.0836	2.5311	1.7595		2.5147	3.0948	2.5409
H10	5.7126	4.6913	3.5150	2.1816	1.0963	3.8066	3.8066	2.5147	2.5147		1.7716	1.7716
H11	5.3118	4.1936	2.8278	2.1910	1.0980	2.6206	3.1615	2.5409	3.0948	1.7716		1.7740
H12	5.3118	4.1936	2.8278	2.1910	1.0980	3.1615	2.6206	3.0948	2.5409	1.7716	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.178	C2	C3	C4	113.220
C2	C3	H6	108.313	C2	C3	H7	108.313
C3	C4	C5	111.970	C3	C4	H8	108.875
C3	C4	H9	108.875	C4	C3	H6	110.090
C4	C3	H7	110.090	C4	C5	H10	110.743
C4	C5	H11	111.391	C4	C5	H12	111.391
C5	C4	H8	110.185	C5	C4	H9	110.185
H6	C3	H7	106.575	H8	C4	H9	106.589
H10	C5	H11	107.683	H10	C5	H12	107.683
H11	C5	H12	107.778

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/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	-0.044
2	C	-0.120
3	C	-0.128
4	C	-0.122
5	C	-0.284
6	H	0.112
7	H	0.112
8	H	0.098
9	H	0.098
10	H	0.101
11	H	0.089
12	H	0.089

	x	y	z	Total
	4.116	-0.032	0.000	4.116
CHELPG
AIM
ESP

	x	y	z
x	10.380	-0.448	0.000
y	-0.448	6.866	0.000
z	0.000	0.000	6.329

<r²>	161.785
(<r²>)^1/2	12.719

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)