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	hartrees
Energy at 0K	-210.269854
Energy at 298.15K	-210.276988
HF Energy	-210.269854
Nuclear repulsion energy	160.336637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3037	7.03
2	A'	3060	3026	13.74
3	A'	2977	2945	11.28
4	A'	2954	2922	0.96
5	A'	2312	2287	12.68
6	A'	1435	1419	12.65
7	A'	1421	1406	14.96
8	A'	1348	1333	7.52
9	A'	1295	1281	3.99
10	A'	1156	1144	2.32
11	A'	1081	1069	4.50
12	A'	932	922	3.18
13	A'	782	773	0.51
14	A'	544	538	1.33
15	A'	341	337	0.16
16	A'	272	269	0.72
17	A'	209	207	1.91
18	A"	3071	3037	5.95
19	A"	3058	3025	0.04
20	A"	2977	2944	8.30
21	A"	1408	1393	4.83
22	A"	1406	1390	1.40
23	A"	1327	1313	13.52
24	A"	1260	1246	0.08
25	A"	1121	1108	1.86
26	A"	947	937	0.62
27	A"	896	886	3.26
28	A"	565	559	0.00
29	A"	221	218	0.03
30	A"	177	175	4.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.409	-2.157	0.000
C2	0.024	-1.067	0.000
C3	-0.438	0.302	0.000
C4	0.024	1.016	1.254
C5	0.024	1.016	-1.254
H6	-1.543	0.259	0.000
H7	-0.369	2.043	1.262
H8	-0.315	0.504	2.164
H9	1.122	1.069	1.280
H10	-0.369	2.043	-1.262
H11	-0.315	0.504	-2.164
H12	1.122	1.069	-1.280

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1556	2.6006	3.4336	3.4336	3.1057	4.4533	3.5053	3.5430	4.4533	3.5053	3.5430
C2	1.1556		1.4450	2.4318	2.4318	2.0526	3.3788	2.6955	2.7215	3.3788	2.6955	2.7215
C3	2.6006	1.4450		1.5155	1.5155	1.1051	2.1509	2.1765	2.1587	2.1509	2.1765	2.1587
C4	3.4336	2.4318	1.5155		2.5081	2.1448	1.0989	1.0975	1.0993	2.7453	3.4724	2.7618
C5	3.4336	2.4318	1.5155	2.5081		2.1448	2.7453	3.4724	2.7618	1.0989	1.0975	1.0993
H6	3.1057	2.0526	1.1051	2.1448	2.1448		2.4800	2.4995	3.0647	2.4800	2.4995	3.0647
H7	4.4533	3.3788	2.1509	1.0989	2.7453	2.4800		1.7840	1.7802	2.5234	3.7552	3.1029
H8	3.5053	2.6955	2.1765	1.0975	3.4724	2.4995	1.7840		1.7790	3.7552	4.3271	3.7736
H9	3.5430	2.7215	2.1587	1.0993	2.7618	3.0647	1.7802	1.7790		3.1029	3.7736	2.5594
H10	4.4533	3.3788	2.1509	2.7453	1.0989	2.4800	2.5234	3.7552	3.1029		1.7840	1.7802
H11	3.5053	2.6955	2.1765	3.4724	1.0975	2.4995	3.7552	4.3271	3.7736	1.7840		1.7790
H12	3.5430	2.7215	2.1587	2.7618	1.0993	3.0647	3.1029	3.7736	2.5594	1.7802	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.203	C2	C3	C4	110.427
C2	C3	C5	110.427	C2	C3	H6	106.439
C3	C4	H7	109.692	C3	C4	H8	111.812
C3	C4	H9	110.279	C3	C5	H10	109.692
C3	C5	H11	111.812	C3	C5	H12	110.279
C4	C3	C5	111.684	C4	C3	H6	108.849
C5	C3	H6	108.849	H7	C4	H8	108.632
H7	C4	H9	108.170	H8	C4	H9	108.164
H10	C5	H11	108.632	H10	C5	H12	108.170
H11	C5	H12	108.164

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

using model chemistry: LSDA/cc-pVTZ

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	-0.045
2	C	-0.083
3	C	-0.141
4	C	-0.320
5	C	-0.320
6	H	0.155
7	H	0.118
8	H	0.133
9	H	0.126
10	H	0.118
11	H	0.133
12	H	0.126

	x	y	z	Total
	-1.189	3.895	0.000	4.072
CHELPG
AIM
ESP

	x	y	z
x	6.605	-0.583	0.000
y	-0.583	9.229	0.000
z	0.000	0.000	7.438

<r²>	126.843
(<r²>)^1/2	11.262

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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