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	hartrees
Energy at 0K	-211.142940
Energy at 298.15K	-211.150132
HF Energy	-211.142940
Nuclear repulsion energy	153.399145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3016	29.94
2	A'	2987	2956	28.13
3	A'	2969	2938	22.68
4	A'	2967	2936	2.60
5	A'	2275	2251	9.78
6	A'	1476	1461	10.10
7	A'	1460	1445	2.30
8	A'	1433	1418	4.16
9	A'	1382	1368	4.47
10	A'	1343	1329	2.70
11	A'	1267	1254	0.76
12	A'	1086	1075	4.13
13	A'	1035	1024	0.40
14	A'	951	941	1.43
15	A'	864	855	2.38
16	A'	524	519	1.00
17	A'	342	339	0.01
18	A'	163	161	5.37
19	A"	3042	3011	56.53
20	A"	3019	2988	0.17
21	A"	2997	2966	1.13
22	A"	1473	1457	11.30
23	A"	1301	1287	0.00
24	A"	1231	1218	0.07
25	A"	1099	1088	0.34
26	A"	853	844	0.23
27	A"	726	718	4.73
28	A"	383	379	0.09
29	A"	248	245	0.02
30	A"	98	97	3.95

Atom	x (Å)	y (Å)	z (Å)
N1	-2.616	0.403	0.000
C2	-1.455	0.514	0.000
C3	0.000	0.630	0.000
C4	0.718	-0.736	0.000
C5	2.239	-0.578	0.000
H6	0.303	1.220	0.883
H7	0.303	1.220	-0.883
H8	0.392	-1.311	0.882
H9	0.392	-1.311	-0.882
H10	2.737	-1.559	0.000
H11	2.589	-0.030	0.889
H12	2.589	-0.030	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1658	2.6256	3.5224	4.9524	3.1571	3.1571	3.5727	3.5727	5.7006	5.2976	5.2976
C2	1.1658		1.4599	2.5069	3.8520	2.0904	2.0904	2.7431	2.7431	4.6767	4.1763	4.1763
C3	2.6256	1.4599		1.5432	2.5440	1.1042	1.1042	2.1684	2.1684	3.5048	2.8157	2.8157
C4	3.5224	2.5069	1.5432		1.5291	2.1856	2.1856	1.1022	1.1022	2.1805	2.1889	2.1889
C5	4.9524	3.8520	2.5440	1.5291		2.7855	2.7855	2.1734	2.1734	1.1002	1.1021	1.1021
H6	3.1571	2.0904	1.1042	2.1856	2.7855		1.7662	2.5328	3.0872	3.7981	2.6049	3.1506
H7	3.1571	2.0904	1.1042	2.1856	2.7855	1.7662		3.0872	2.5328	3.7981	3.1506	2.6049
H8	3.5727	2.7431	2.1684	1.1022	2.1734	2.5328	3.0872		1.7639	2.5170	2.5432	3.0992
H9	3.5727	2.7431	2.1684	1.1022	2.1734	3.0872	2.5328	1.7639		2.5170	3.0992	2.5432
H10	5.7006	4.6767	3.5048	2.1805	1.1002	3.7981	3.7981	2.5170	2.5170		1.7757	1.7757
H11	5.2976	4.1763	2.8157	2.1889	1.1021	2.6049	3.1506	2.5432	3.0992	1.7757		1.7784
H12	5.2976	4.1763	2.8157	2.1889	1.1021	3.1506	2.6049	3.0992	2.5432	1.7757	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.062	C2	C3	C4	113.153
C2	C3	H6	108.425	C2	C3	H7	108.425
C3	C4	C5	111.792	C3	C4	H8	108.965
C3	C4	H9	108.965	C4	C3	H6	110.184
C4	C3	H7	110.184	C4	C5	H10	110.999
C4	C5	H11	111.561	C4	C5	H12	111.561
C5	C4	H8	110.326	C5	C4	H9	110.326
H6	C3	H7	106.209	H8	C4	H9	106.300
H10	C5	H11	107.468	H10	C5	H12	107.468
H11	C5	H12	107.574

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBE/6-311G*

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	-0.233
2	C	0.132
3	C	-0.482
4	C	-0.430
5	C	-0.644
6	H	0.258
7	H	0.258
8	H	0.235
9	H	0.235
10	H	0.231
11	H	0.220
12	H	0.220

	x	y	z	Total
	4.032	0.007	0.000	4.032
CHELPG
AIM
ESP

	x	y	z
x	9.745	-0.334	0.000
y	-0.334	6.289	0.000
z	0.000	0.000	5.806

<r²>	160.612
(<r²>)^1/2	12.673

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)