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	hartrees
Energy at 0K	-155.873109
Energy at 298.15K
HF Energy	-155.873109
Nuclear repulsion energy	108.478934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3311	3167	0.28	123.92	0.32	0.48
2	A'	3157	3020	16.36	93.65	0.71	0.83
3	A'	3060	2927	26.13	304.73	0.01	0.02
4	A'	3058	2926	83.30	51.77	0.72	0.84
5	A'	1897	1814	15.47	70.10	0.14	0.24
6	A'	1532	1466	7.07	12.24	0.46	0.63
7	A'	1484	1419	11.11	15.27	0.59	0.74
8	A'	1405	1344	0.38	11.55	0.69	0.81
9	A'	1218	1165	2.28	10.55	0.34	0.51
10	A'	1101	1053	14.55	7.48	0.16	0.28
11	A'	1080	1033	27.08	0.07	0.75	0.86
12	A'	994	951	10.61	8.51	0.28	0.44
13	A'	949	908	14.28	5.11	0.55	0.71
14	A'	701	671	1.05	14.79	0.60	0.75
15	A'	325	311	2.04	1.49	0.75	0.85
16	A"	3127	2992	0.07	86.17	0.75	0.86
17	A"	3123	2988	65.10	124.37	0.75	0.86
18	A"	1481	1416	10.02	9.29	0.75	0.86
19	A"	1126	1078	0.79	0.67	0.75	0.86
20	A"	1052	1006	0.26	2.53	0.75	0.86
21	A"	989	946	2.82	3.66	0.75	0.86
22	A"	730	699	38.68	1.49	0.75	0.86
23	A"	299	286	14.47	0.39	0.75	0.86
24	A"	162	155	0.58	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.038	-1.323	0.000
C3	1.154	-0.409	0.000
C4	-0.844	1.384	0.000
H5	-0.312	-1.856	0.913
H6	-0.312	-1.856	-0.913
H7	2.229	-0.360	0.000
H8	-0.243	2.295	0.000
H9	-1.496	1.393	-0.878
H10	-1.496	1.393	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5024	1.2948	1.4711	2.2527	2.2527	2.2937	2.1296	2.1170	2.1170
C2	1.5024		1.5013	2.8243	1.0924	1.0924	2.4632	3.6234	3.2049	3.2049
C3	1.2948	1.5013		2.6844	2.2529	2.2529	1.0771	3.0434	3.3221	3.3221
C4	1.4711	2.8243	2.6844		3.4085	3.4085	3.5340	1.0912	1.0937	1.0937
H5	2.2527	1.0924	2.2529	3.4085		1.8257	3.0872	4.2511	3.8947	3.4585
H6	2.2527	1.0924	2.2529	3.4085	1.8257		3.0872	4.2511	3.4585	3.8947
H7	2.2937	2.4632	1.0771	3.5340	3.0872	3.0872		3.6281	4.2096	4.2096
H8	2.1296	3.6234	3.0434	1.0912	4.2511	4.2511	3.6281		1.7759	1.7759
H9	2.1170	3.2049	3.3221	1.0937	3.8947	3.4585	4.2096	1.7759		1.7569
H10	2.1170	3.2049	3.3221	1.0937	3.4585	3.8947	4.2096	1.7759	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.071	H1	C2	C6	119.659
C2	C3	C6	24.893	C2	C3	C10	72.381
C2	C6	C3	35.343	C2	C6	H4	49.517
C2	C6	H5	33.318	C3	C2	C6	119.764
C3	C6	H4	51.847	C3	C6	H5	66.097
C3	C10	H7	9.362	C3	C10	H8	65.312
C3	C10	H9	74.667	H4	C6	H5	74.465
C6	C3	C10	86.387	H7	C10	H8	58.950
H7	C10	H9	77.955	H8	C10	H9	60.353

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B1B95/6-31+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	C	0.147
2	C	-0.341
3	C	-0.055
4	C	-0.704
5	H	0.137
6	H	0.137
7	H	0.148
8	H	0.175
9	H	0.178
10	H	0.178

	x	y	z	Total
	-0.199	0.894	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	7.245	-0.593	0.000
y	-0.593	7.542	0.000
z	0.000	0.000	5.058

<r²>	80.052
(<r²>)^1/2	8.947

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)