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	hartrees
Energy at 0K	-211.394256
Energy at 298.15K	-211.401494
HF Energy	-211.394256
Nuclear repulsion energy	153.483877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3000	33.62
2	A'	3069	2944	26.34
3	A'	3054	2930	4.45
4	A'	3049	2925	24.15
5	A'	2343	2248	9.69
6	A'	1548	1485	4.05
7	A'	1533	1471	1.23
8	A'	1507	1446	2.44
9	A'	1450	1391	1.00
10	A'	1400	1343	3.09
11	A'	1317	1264	3.15
12	A'	1122	1077	3.48
13	A'	1050	1008	0.29
14	A'	959	920	1.45
15	A'	883	847	1.83
16	A'	528	506	1.11
17	A'	341	327	0.04
18	A'	163	156	5.97
19	A"	3127	3000	62.31
20	A"	3105	2979	0.02
21	A"	3088	2962	1.16
22	A"	1543	1480	7.13
23	A"	1344	1290	0.03
24	A"	1276	1225	0.07
25	A"	1142	1096	0.17
26	A"	879	844	0.13
27	A"	746	716	3.67
28	A"	388	372	0.35
29	A"	249	239	0.01
30	A"	100	96	4.17

Atom	x (Å)	y (Å)	z (Å)
N1	-2.620	0.379	0.000
C2	-1.461	0.500	0.000
C3	0.000	0.634	0.000
C4	0.722	-0.731	0.000
C5	2.244	-0.559	0.000
H6	0.293	1.218	0.882
H7	0.293	1.218	-0.882
H8	0.406	-1.301	0.880
H9	0.406	-1.301	-0.880
H10	2.743	-1.534	0.000
H11	2.582	-0.009	0.887
H12	2.582	-0.009	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1649	2.6321	3.5214	4.9536	3.1564	3.1564	3.5708	3.5708	5.6932	5.2910	5.2910
C2	1.1649		1.4672	2.5065	3.8539	2.0900	2.0900	2.7396	2.7396	4.6700	4.1705	4.1705
C3	2.6321	1.4672		1.5441	2.5418	1.0973	1.0973	2.1646	2.1646	3.4961	2.8049	2.8049
C4	3.5214	2.5065	1.5441		1.5316	2.1817	2.1817	1.0959	1.0959	2.1741	2.1829	2.1829
C5	4.9536	3.8539	2.5418	1.5316		2.7831	2.7831	2.1695	2.1695	1.0950	1.0965	1.0965
H6	3.1564	2.0900	1.0973	2.1817	2.7831		1.7633	2.5221	3.0766	3.7888	2.5978	3.1425
H7	3.1564	2.0900	1.0973	2.1817	2.7831	1.7633		3.0766	2.5221	3.7888	3.1425	2.5978
H8	3.5708	2.7396	2.1646	1.0959	2.1695	2.5221	3.0766		1.7605	2.5079	2.5311	3.0867
H9	3.5708	2.7396	2.1646	1.0959	2.1695	3.0766	2.5221	1.7605		2.5079	3.0867	2.5311
H10	5.6932	4.6700	3.4961	2.1741	1.0950	3.7888	3.7888	2.5079	2.5079		1.7712	1.7712
H11	5.2910	4.1705	2.8049	2.1829	1.0965	2.5978	3.1425	2.5311	3.0867	1.7712		1.7732
H12	5.2910	4.1705	2.8049	2.1829	1.0965	3.1425	2.5978	3.0867	2.5311	1.7712	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.248	C2	C3	C4	112.658
C2	C3	H6	108.305	C2	C3	H7	108.305
C3	C4	C5	111.463	C3	C4	H8	108.972
C3	C4	H9	108.972	C4	C3	H6	110.226
C4	C3	H7	110.226	C4	C5	H10	110.628
C4	C5	H11	111.236	C4	C5	H12	111.236
C5	C4	H8	110.212	C5	C4	H9	110.212
H6	C3	H7	106.928	H8	C4	H9	106.887
H10	C5	H11	107.843	H10	C5	H12	107.843
H11	C5	H12	107.909

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: TPSSh/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	-0.495
2	C	0.369
3	C	-0.370
4	C	-0.297
5	C	-0.486
6	H	0.208
7	H	0.208
8	H	0.180
9	H	0.180
10	H	0.174
11	H	0.164
12	H	0.164

	x	y	z	Total
	4.070	0.051	0.000	4.071
CHELPG
AIM
ESP

	x	y	z
x	9.031	-0.266	0.000
y	-0.266	5.680	0.000
z	0.000	0.000	5.363

<r²>	160.122
(<r²>)^1/2	12.654

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)