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	hartrees
Energy at 0K	-211.002651
Energy at 298.15K	-211.009918
HF Energy	-210.836514
Nuclear repulsion energy	152.779526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	31.23
2	A'	3077	3077	27.47
3	A'	3063	3063	5.01
4	A'	3061	3061	20.14
5	A'	2233	2233	2.09
6	A'	1571	1571	8.28
7	A'	1559	1559	2.30
8	A'	1541	1541	3.51
9	A'	1482	1482	3.55
10	A'	1425	1425	2.95
11	A'	1363	1363	0.39
12	A'	1148	1148	4.89
13	A'	1069	1069	0.14
14	A'	968	968	2.37
15	A'	893	893	2.63
16	A'	517	517	1.73
17	A'	351	351	0.01
18	A'	164	164	5.06
19	A"	3143	3143	60.53
20	A"	3119	3119	1.13
21	A"	3099	3099	0.38
22	A"	1564	1564	9.33
23	A"	1364	1364	0.04
24	A"	1307	1307	0.00
25	A"	1179	1179	0.10
26	A"	917	917	0.35
27	A"	775	775	4.18
28	A"	362	362	0.02
29	A"	242	242	0.01
30	A"	98	98	3.98

Atom	x (Å)	y (Å)	z (Å)
N1	-2.640	0.382	0.000
C2	-1.464	0.506	0.000
C3	0.000	0.634	0.000
C4	0.727	-0.734	0.000
C5	2.255	-0.562	0.000
H6	0.305	1.214	0.881
H7	0.305	1.214	-0.881
H8	0.412	-1.306	0.880
H9	0.412	-1.306	-0.880
H10	2.755	-1.535	0.000
H11	2.590	-0.011	0.887
H12	2.590	-0.011	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1821	2.6516	3.5470	4.9843	3.1839	3.1839	3.5970	3.5970	5.7252	5.3188	5.3188
C2	1.1821		1.4696	2.5175	3.8687	2.0990	2.0990	2.7528	2.7528	4.6866	4.1819	4.1819
C3	2.6516	1.4696		1.5496	2.5523	1.0975	1.0975	2.1705	2.1705	3.5067	2.8127	2.8127
C4	3.5470	2.5175	1.5496		1.5370	2.1792	2.1792	1.0962	1.0962	2.1803	2.1858	2.1858
C5	4.9843	3.8687	2.5523	1.5370		2.7805	2.7805	2.1734	2.1734	1.0944	1.0961	1.0961
H6	3.1839	2.0990	1.0975	2.1792	2.7805		1.7612	2.5228	3.0765	3.7865	2.5931	3.1380
H7	3.1839	2.0990	1.0975	2.1792	2.7805	1.7612		3.0765	2.5228	3.7865	3.1380	2.5931
H8	3.5970	2.7528	2.1705	1.0962	2.1734	2.5228	3.0765		1.7603	2.5132	2.5339	3.0890
H9	3.5970	2.7528	2.1705	1.0962	2.1734	3.0765	2.5228	1.7603		2.5132	3.0890	2.5339
H10	5.7252	4.6866	3.5067	2.1803	1.0944	3.7865	3.7865	2.5132	2.5132		1.7706	1.7706
H11	5.3188	4.1819	2.8127	2.1858	1.0961	2.5931	3.1380	2.5339	3.0890	1.7706		1.7731
H12	5.3188	4.1819	2.8127	2.1858	1.0961	3.1380	2.5931	3.0890	2.5339	1.7706	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.026	C2	C3	C4	112.964
C2	C3	H6	108.841	C2	C3	H7	108.841
C3	C4	C5	111.561	C3	C4	H8	109.038
C3	C4	H9	109.038	C4	C3	H6	109.641
C4	C3	H7	109.641	C4	C5	H10	110.783
C4	C5	H11	111.121	C4	C5	H12	111.121
C5	C4	H8	110.131	C5	C4	H9	110.131
H6	C3	H7	106.715	H8	C4	H9	106.814
H10	C5	H11	107.857	H10	C5	H12	107.857
H11	C5	H12	107.960

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP/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	-0.266
2	C	0.111
3	C	-0.302
4	C	-0.250
5	C	-0.412
6	H	0.188
7	H	0.188
8	H	0.156
9	H	0.156
10	H	0.149
11	H	0.141
12	H	0.141

	x	y	z	Total
	4.061	0.076	0.000	4.062
CHELPG
AIM
ESP

	x	y	z
x	8.632	-0.204	0.000
y	-0.204	5.473	0.000
z	0.000	0.000	5.225

<r²>	162.021
(<r²>)^1/2	12.729

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)