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	hartrees
Energy at 0K	-211.409096
Energy at 298.15K	-211.416325
HF Energy	-211.409096
Nuclear repulsion energy	153.466155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3004	32.85
2	A'	3063	2948	26.34
3	A'	3049	2935	2.59
4	A'	3040	2926	28.04
5	A'	2329	2242	13.98
6	A'	1526	1469	6.15
7	A'	1513	1456	1.51
8	A'	1485	1430	3.38
9	A'	1431	1378	1.78
10	A'	1385	1333	2.77
11	A'	1303	1254	2.73
12	A'	1113	1071	3.02
13	A'	1044	1005	0.49
14	A'	954	918	1.54
15	A'	877	844	1.93
16	A'	524	504	1.37
17	A'	340	327	0.03
18	A'	162	156	6.21
19	A"	3121	3004	56.81
20	A"	3101	2984	0.90
21	A"	3085	2969	0.83
22	A"	1521	1464	8.52
23	A"	1332	1282	0.07
24	A"	1263	1215	0.04
25	A"	1129	1087	0.02
26	A"	872	839	0.21
27	A"	741	713	2.89
28	A"	382	368	0.10
29	A"	247	238	0.01
30	A"	99	95	4.57

Atom	x (Å)	y (Å)	z (Å)
N1	-2.620	0.383	0.000
C2	-1.461	0.501	0.000
C3	0.000	0.632	0.000
C4	0.723	-0.732	0.000
C5	2.245	-0.561	0.000
H6	0.289	1.217	0.882
H7	0.289	1.217	-0.882
H8	0.407	-1.302	0.880
H9	0.407	-1.302	-0.880
H10	2.743	-1.535	0.000
H11	2.583	-0.012	0.886
H12	2.583	-0.012	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1655	2.6323	3.5246	4.9565	3.1525	3.1525	3.5748	3.5748	5.6960	5.2935	5.2935
C2	1.1655		1.4669	2.5082	3.8554	2.0863	2.0863	2.7415	2.7415	4.6711	4.1719	4.1719
C3	2.6323	1.4669		1.5443	2.5425	1.0966	1.0966	2.1641	2.1641	3.4959	2.8060	2.8060
C4	3.5246	2.5082	1.5443		1.5320	2.1826	2.1826	1.0953	1.0953	2.1736	2.1830	2.1830
C5	4.9565	3.8554	2.5425	1.5320		2.7861	2.7861	2.1692	2.1692	1.0943	1.0959	1.0959
H6	3.1525	2.0863	1.0966	2.1826	2.7861		1.7638	2.5217	3.0763	3.7907	2.6022	3.1461
H7	3.1525	2.0863	1.0966	2.1826	2.7861	1.7638		3.0763	2.5217	3.7907	3.1461	2.6022
H8	3.5748	2.7415	2.1641	1.0953	2.1692	2.5217	3.0763		1.7602	2.5072	2.5306	3.0861
H9	3.5748	2.7415	2.1641	1.0953	2.1692	3.0763	2.5217	1.7602		2.5072	3.0861	2.5306
H10	5.6960	4.6711	3.4959	2.1736	1.0943	3.7907	3.7907	2.5072	2.5072		1.7697	1.7697
H11	5.2935	4.1719	2.8060	2.1830	1.0959	2.6022	3.1461	2.5306	3.0861	1.7697		1.7725
H12	5.2935	4.1719	2.8060	2.1830	1.0959	3.1461	2.6022	3.0861	2.5306	1.7697	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.314	C2	C3	C4	112.783
C2	C3	H6	108.076	C2	C3	H7	108.076
C3	C4	C5	111.477	C3	C4	H8	108.955
C3	C4	H9	108.955	C4	C3	H6	110.318
C4	C3	H7	110.318	C4	C5	H10	110.603
C4	C5	H11	111.262	C4	C5	H12	111.262
C5	C4	H8	110.199	C5	C4	H9	110.199
H6	C3	H7	107.067	H8	C4	H9	106.933
H10	C5	H11	107.813	H10	C5	H12	107.813
H11	C5	H12	107.940

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: TPSSh/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	-0.447
2	C	-0.055
3	C	0.020
4	C	-0.227
5	C	-0.515
6	H	0.196
7	H	0.196
8	H	0.174
9	H	0.174
10	H	0.168
11	H	0.158
12	H	0.158

	x	y	z	Total
	4.298	0.031	0.000	4.298
CHELPG
AIM
ESP

	x	y	z
x	10.121	-0.273	0.000
y	-0.273	6.481	0.000
z	0.000	0.000	6.021

<r²>	160.786
(<r²>)^1/2	12.680

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)