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	hartrees
Energy at 0K	-210.237753
Energy at 298.15K	-210.244932
HF Energy	-210.237753
Nuclear repulsion energy	160.060859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3042	10.92
2	A'	3062	3032	21.60
3	A'	2980	2951	13.68
4	A'	2957	2929	2.08
5	A'	2318	2296	10.90
6	A'	1458	1444	18.46
7	A'	1445	1431	16.77
8	A'	1365	1352	10.84
9	A'	1310	1297	3.90
10	A'	1164	1152	3.41
11	A'	1092	1082	5.81
12	A'	937	928	3.39
13	A'	785	778	0.57
14	A'	551	546	1.50
15	A'	347	344	0.14
16	A'	284	281	0.64
17	A'	217	215	1.81
18	A"	3071	3041	8.62
19	A"	3059	3030	0.00
20	A"	2979	2950	10.88
21	A"	1430	1417	6.79
22	A"	1428	1415	1.10
23	A"	1343	1330	17.96
24	A"	1269	1257	0.03
25	A"	1126	1115	1.67
26	A"	953	944	0.68
27	A"	904	896	3.94
28	A"	573	567	0.01
29	A"	226	224	0.03
30	A"	182	181	4.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.160	0.000
C2	0.024	-1.069	0.000
C3	-0.438	0.302	0.000
C4	0.024	1.017	1.256
C5	0.024	1.017	-1.256
H6	-1.545	0.263	0.000
H7	-0.370	2.046	1.267
H8	-0.316	0.506	2.169
H9	1.123	1.073	1.287
H10	-0.370	2.046	-1.267
H11	-0.316	0.506	-2.169
H12	1.123	1.073	-1.287

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1576	2.6036	3.4384	3.4384	3.1133	4.4612	3.5127	3.5524	4.4612	3.5127	3.5524
C2	1.1576		1.4460	2.4351	2.4351	2.0579	3.3853	2.7016	2.7299	3.3853	2.7016	2.7299
C3	2.6036	1.4460		1.5179	1.5179	1.1075	2.1570	2.1816	2.1658	2.1570	2.1816	2.1658
C4	3.4384	2.4351	1.5179		2.5123	2.1469	1.1012	1.0997	1.1014	2.7533	3.4793	2.7710
C5	3.4384	2.4351	1.5179	2.5123		2.1469	2.7533	3.4793	2.7710	1.1012	1.0997	1.1014
H6	3.1133	2.0579	1.1075	2.1469	2.1469		2.4830	2.5044	3.0715	2.4830	2.5044	3.0715
H7	4.4612	3.3853	2.1570	1.1012	2.7533	2.4830		1.7846	1.7822	2.5346	3.7653	3.1143
H8	3.5127	2.7016	2.1816	1.0997	3.4793	2.5044	1.7846		1.7809	3.7653	4.3371	3.7860
H9	3.5524	2.7299	2.1658	1.1014	2.7710	3.0715	1.7822	1.7809		3.1143	3.7860	2.5735
H10	4.4612	3.3853	2.1570	2.7533	1.1012	2.4830	2.5346	3.7653	3.1143		1.7846	1.7822
H11	3.5127	2.7016	2.1816	3.4793	1.0997	2.5044	3.7653	4.3371	3.7860	1.7846		1.7809
H12	3.5524	2.7299	2.1658	2.7710	1.1014	3.0715	3.1143	3.7860	2.5735	1.7822	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.169	C2	C3	C4	110.459
C2	C3	C5	110.459	C2	C3	H6	106.645
C3	C4	H7	109.868	C3	C4	H8	111.913
C3	C4	H9	110.545	C3	C5	H10	109.868
C3	C5	H11	111.913	C3	C5	H12	110.545
C4	C3	C5	111.696	C4	C3	H6	108.710
C5	C3	H6	108.710	H7	C4	H8	108.355
H7	C4	H9	108.026	H8	C4	H9	108.020
H10	C5	H11	108.355	H10	C5	H12	108.026
H11	C5	H12	108.020

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: SVWN/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	-0.218
2	C	0.138
3	C	-0.376
4	C	-0.697
5	C	-0.697
6	H	0.287
7	H	0.254
8	H	0.268
9	H	0.259
10	H	0.254
11	H	0.268
12	H	0.259

	x	y	z	Total
	-1.172	3.808	0.000	3.984
CHELPG
AIM
ESP

	x	y	z
x	6.120	-0.634	0.000
y	-0.634	8.687	0.000
z	0.000	0.000	6.840

<r²>	127.225
(<r²>)^1/2	11.279

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: SVWN/6-311G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)