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	hartrees
Energy at 0K	-211.402720
Energy at 298.15K	-211.409960
HF Energy	-211.402720
Nuclear repulsion energy	153.522049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2996	31.96
2	A'	3065	2938	25.97
3	A'	3050	2924	3.52
4	A'	3044	2918	24.18
5	A'	2342	2245	9.94
6	A'	1534	1471	3.78
7	A'	1519	1456	1.19
8	A'	1491	1430	2.58
9	A'	1438	1378	0.89
10	A'	1390	1333	3.15
11	A'	1306	1252	3.14
12	A'	1116	1070	3.24
13	A'	1047	1003	0.30
14	A'	957	918	1.37
15	A'	879	843	1.86
16	A'	526	505	1.10
17	A'	340	326	0.04
18	A'	162	156	5.95
19	A"	3124	2995	59.55
20	A"	3103	2975	0.03
21	A"	3086	2958	1.06
22	A"	1528	1465	6.68
23	A"	1335	1280	0.03
24	A"	1266	1214	0.04
25	A"	1132	1085	0.14
26	A"	873	837	0.14
27	A"	742	711	3.69
28	A"	388	372	0.33
29	A"	248	238	0.01
30	A"	100	96	4.14

Atom	x (Å)	y (Å)	z (Å)
N1	-2.619	0.382	0.000
C2	-1.460	0.501	0.000
C3	0.000	0.633	0.000
C4	0.722	-0.731	0.000
C5	2.244	-0.561	0.000
H6	0.291	1.217	0.881
H7	0.291	1.217	-0.881
H8	0.405	-1.301	0.879
H9	0.405	-1.301	-0.879
H10	2.741	-1.536	0.000
H11	2.582	-0.012	0.886
H12	2.582	-0.012	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1650	2.6313	3.5222	4.9540	3.1536	3.1536	3.5713	3.5713	5.6933	5.2911	5.2911
C2	1.1650		1.4664	2.5067	3.8539	2.0875	2.0875	2.7393	2.7393	4.6695	4.1703	4.1703
C3	2.6313	1.4664		1.5438	2.5421	1.0966	1.0966	2.1634	2.1634	3.4955	2.8052	2.8052
C4	3.5222	2.5067	1.5438		1.5312	2.1815	2.1815	1.0952	1.0952	2.1733	2.1819	2.1819
C5	4.9540	3.8539	2.5421	1.5312		2.7845	2.7845	2.1687	2.1687	1.0939	1.0956	1.0956
H6	3.1536	2.0875	1.0966	2.1815	2.7845		1.7624	2.5214	3.0753	3.7892	2.6001	3.1436
H7	3.1536	2.0875	1.0966	2.1815	2.7845	1.7624		3.0753	2.5214	3.7892	3.1436	2.6001
H8	3.5713	2.7393	2.1634	1.0952	2.1687	2.5214	3.0753		1.7590	2.5072	2.5303	3.0852
H9	3.5713	2.7393	2.1634	1.0952	2.1687	3.0753	2.5214	1.7590		2.5072	3.0852	2.5303
H10	5.6933	4.6695	3.4955	2.1733	1.0939	3.7892	3.7892	2.5072	2.5072		1.7694	1.7694
H11	5.2911	4.1703	2.8052	2.1819	1.0956	2.6001	3.1436	2.5303	3.0852	1.7694		1.7714
H12	5.2911	4.1703	2.8052	2.1819	1.0956	3.1436	2.6001	3.0852	2.5303	1.7694	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.282	C2	C3	C4	112.741
C2	C3	H6	108.202	C2	C3	H7	108.202
C3	C4	C5	111.525	C3	C4	H8	108.944
C3	C4	H9	108.944	C4	C3	H6	110.276
C4	C3	H7	110.276	C4	C5	H10	110.660
C4	C5	H11	111.247	C4	C5	H12	111.247
C5	C4	H8	110.225	C5	C4	H9	110.225
H6	C3	H7	106.943	H8	C4	H9	106.850
H10	C5	H11	107.825	H10	C5	H12	107.825
H11	C5	H12	107.886

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	-0.496
2	C	0.350
3	C	-0.277
4	C	-0.230
5	C	-0.371
6	H	0.172
7	H	0.172
8	H	0.145
9	H	0.145
10	H	0.135
11	H	0.127
12	H	0.127

	x	y	z	Total
	4.083	0.044	0.000	4.083
CHELPG
AIM
ESP

	x	y	z
x	9.130	-0.281	0.000
y	-0.281	5.753	0.000
z	0.000	0.000	5.425

<r²>	160.096
(<r²>)^1/2	12.653

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)