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	hartrees
Energy at 0K	-211.408408
Energy at 298.15K	-211.415663
HF Energy	-211.408408
Nuclear repulsion energy	153.322997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3025	28.92
2	A'	3048	2964	25.25
3	A'	3037	2953	3.28
4	A'	3027	2944	25.98
5	A'	2335	2270	10.32
6	A'	1499	1457	4.13
7	A'	1484	1443	0.79
8	A'	1458	1417	2.92
9	A'	1411	1372	0.38
10	A'	1375	1337	3.51
11	A'	1289	1253	5.32
12	A'	1110	1079	1.67
13	A'	1054	1025	0.32
14	A'	962	935	1.42
15	A'	878	854	1.73
16	A'	527	512	1.05
17	A'	340	331	0.03
18	A'	162	158	5.16
19	A"	3109	3023	55.37
20	A"	3089	3004	0.03
21	A"	3072	2987	0.31
22	A"	1490	1449	6.39
23	A"	1320	1283	0.04
24	A"	1250	1216	0.00
25	A"	1117	1086	0.05
26	A"	866	842	0.22
27	A"	744	723	3.30
28	A"	385	375	0.12
29	A"	252	245	0.03
30	A"	101	98	3.75

Atom	x (Å)	y (Å)	z (Å)
N1	-2.620	0.379	0.000
C2	-1.461	0.501	0.000
C3	0.000	0.633	0.000
C4	0.724	-0.728	0.000
C5	2.244	-0.561	0.000
H6	0.290	1.223	0.886
H7	0.290	1.223	-0.886
H8	0.403	-1.303	0.885
H9	0.403	-1.303	-0.885
H10	2.744	-1.543	0.000
H11	2.586	-0.009	0.891
H12	2.586	-0.009	-0.891

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1659	2.6326	3.5227	4.9548	3.1571	3.1571	3.5711	3.5711	5.6982	5.2964	5.2964
C2	1.1659		1.4668	2.5065	3.8544	2.0911	2.0911	2.7403	2.7403	4.6750	4.1751	4.1751
C3	2.6326	1.4668		1.5419	2.5424	1.1034	1.1034	2.1664	2.1664	3.5018	2.8096	2.8096
C4	3.5227	2.5065	1.5419		1.5299	2.1865	2.1865	1.1024	1.1024	2.1782	2.1866	2.1866
C5	4.9548	3.8544	2.5424	1.5299		2.7907	2.7907	2.1733	2.1733	1.1011	1.1029	1.1029
H6	3.1571	2.0911	1.1034	2.1865	2.7907		1.7729	2.5282	3.0868	3.8019	2.6054	3.1541
H7	3.1571	2.0911	1.1034	2.1865	2.7907	1.7729		3.0868	2.5282	3.8019	3.1541	2.6054
H8	3.5711	2.7403	2.1664	1.1024	2.1733	2.5282	3.0868		1.7692	2.5140	2.5380	3.0975
H9	3.5711	2.7403	2.1664	1.1024	2.1733	3.0868	2.5282	1.7692		2.5140	3.0975	2.5380
H10	5.6982	4.6750	3.5018	2.1782	1.1011	3.8019	3.8019	2.5140	2.5140		1.7810	1.7810
H11	5.2964	4.1751	2.8096	2.1866	1.1029	2.6054	3.1541	2.5380	3.0975	1.7810		1.7824
H12	5.2964	4.1751	2.8096	2.1866	1.1029	3.1541	2.6054	3.0975	2.5380	1.7810	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.196	C2	C3	C4	112.810
C2	C3	H6	108.059	C2	C3	H7	108.059
C3	C4	C5	111.717	C3	C4	H8	108.883
C3	C4	H9	108.883	C4	C3	H6	110.394
C4	C3	H7	110.394	C4	C5	H10	110.714
C4	C5	H11	111.268	C4	C5	H12	111.268
C5	C4	H8	110.247	C5	C4	H9	110.247
H6	C3	H7	106.908	H8	C4	H9	106.719
H10	C5	H11	107.814	H10	C5	H12	107.814
H11	C5	H12	107.807

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: TPSSh/cc-pVDZ

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	-0.159
2	C	-0.066
3	C	-0.003
4	C	-0.088
5	C	-0.053
6	H	0.076
7	H	0.076
8	H	0.049
9	H	0.049
10	H	0.042
11	H	0.038
12	H	0.038

	x	y	z	Total
	3.970	0.036	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	9.358	-0.306	0.000
y	-0.306	6.052	0.000
z	0.000	0.000	5.622

<r²>	160.328
(<r²>)^1/2	12.662

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)